Structure info | |
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Layer group | p2_122 |
Layer group number | 20 |
Structure origin | original03-18 |
Stability | |
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Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -0.143 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.791 |
Band gap (HSE06) [eV] | 2.099 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 20 |
Layer group | p2_122 |
Space group number (bulk in AA-stacking) | 17 |
Space group (bulk in AA-stacking) | P222_1 |
Point group | 222 |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | Cu2I2Se4 |
Stoichiometry | ABC2 |
Number of atoms | 8 |
Unit cell area [Å2] | 40.397 |
Thickness [Å] | 3.559 |
Cu2I2Se4 (2CuISe2-1) | |
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Heat of formation [eV/atom] | -0.14 |
Energy above convex hull [eV/atom] | 0.00 |
Monolayers from C2DB | |
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Cu2I2 (2CuI-1) | -0.17 eV/atom |
Cu2I2 (2CuI-2) | -0.16 eV/atom |
Cu3I3 (3CuI-1) | -0.15 eV/atom |
Cu4I4Se4 (4CuISe-1) | -0.15 eV/atom |
Cu2I2Se4, (2CuISe2-1) | -0.14 eV/atom |
Cu5I5 (5CuI-1) | -0.14 eV/atom |
Cu6I6 (6CuI-1) | -0.14 eV/atom |
Cu4I4 (4CuI-1) | -0.13 eV/atom |
CuI2 (1CuI2-1) | -0.13 eV/atom |
Cu2I3 (1Cu2I3-1) | -0.12 eV/atom |
Cu4I6 (2Cu2I3-1) | -0.12 eV/atom |
Se2Cu3 (1Se2Cu3-1) | -0.11 eV/atom |
Se2Cu4 (2SeCu2-1) | -0.11 eV/atom |
Cu3I6 (3CuI2-1) | -0.11 eV/atom |
Cu9I11 (1Cu9I11-1) | -0.10 eV/atom |
Cu6I6 (6CuI-2) | -0.10 eV/atom |
Cu3I3 (3CuI-2) | -0.10 eV/atom |
Cu6I6 (6CuI-3) | -0.10 eV/atom |
Cu3I3 (3CuI-3) | -0.10 eV/atom |
Cu3I3 (3CuI-4) | -0.09 eV/atom |
Cu2I4 (2CuI2-1) | -0.09 eV/atom |
SeCu2I2 (1SeCu2I2-1) | -0.09 eV/atom |
Cu3I5 (1Cu3I5-1) | -0.09 eV/atom |
Cu2Se2 (2CuSe-1) | -0.09 eV/atom |
Cu4I4 (4CuI-2) | -0.09 eV/atom |
CuI (1CuI-1) | -0.08 eV/atom |
Cu2Se2 (2CuSe-2) | -0.08 eV/atom |
Cu4I8 (4CuI2-1) | -0.08 eV/atom |
Cu4I8 (4CuI2-2) | -0.08 eV/atom |
Cu3I4 (1Cu3I4-1) | -0.07 eV/atom |
Cu2Se2 (2CuSe-3) | -0.07 eV/atom |
Se5Cu6 (1Se5Cu6-1) | -0.07 eV/atom |
Cu2I4 (2CuI2-2) | -0.06 eV/atom |
Cu4I6 (2Cu2I3-2) | -0.05 eV/atom |
CuI2 (1CuI2-2) | -0.05 eV/atom |
Se2Cu4 (2SeCu2-2) | -0.04 eV/atom |
Cu2Se2 (2CuSe-4) | -0.04 eV/atom |
Cu2I5 (1Cu2I5-1) | -0.03 eV/atom |
Cu2I2Se2 (2CuISe-1) | -0.00 eV/atom |
Cu2Se4 (2CuSe2-1) | -0.00 eV/atom |
Cu2Se2 (2CuSe-5) | 0.02 eV/atom |
CuSe2 (1CuSe2-1) | 0.03 eV/atom |
Cu2I6 (2CuI3-1) | 0.05 eV/atom |
CuI2 (1CuI2-3) | 0.09 eV/atom |
Cu2Se4 (2CuSe2-2) | 0.10 eV/atom |
Cu2I6 (2CuI3-2) | 0.10 eV/atom |
CuSe2 (1CuSe2-2) | 0.12 eV/atom |
Cu2Se2 (2CuSe-6) | 0.12 eV/atom |
SeCu2 (1SeCu2-1) | 0.14 eV/atom |
CuSe2 (1CuSe2-3) | 0.17 eV/atom |
Se2 (2Se-1) | 0.21 eV/atom |
Se2 (2Se-2) | 0.29 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
DVB [eV] | xx | yy | xy |
Γ | -0.56 | 1.38 | -0.00 |
X | -1.14 | -0.44 | -0.00 |
S | -0.84 | -1.21 | -0.00 |
Y | -1.74 | -2.94 | -0.00 |
kVBM | -1.69 | -2.93 | -0.00 |
xx | yy | xy | |
Band gap [eV] | 0.37 | 2.17 | 0.00 |
DCB [eV] | xx | yy | xy |
Γ | -1.31 | -0.76 | 0.00 |
X | -3.16 | -2.66 | 0.01 |
S | -3.02 | -2.22 | 0.00 |
Y | -4.52 | -3.25 | 0.00 |
kCBM | -1.31 | -0.76 | 0.00 |
Cij (N/m) | xx | yy | xy |
xx | 15.56 | 5.73 | -0.02 |
yy | 7.13 | 21.26 | -0.06 |
xy | 0.00 | -0.01 | 21.00 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 11.41 N/m |
Eigenvalue 1 | 21.00 N/m |
Eigenvalue 2 | 25.41 N/m |
cij [e/Å] | xx | yy | xy |
x | 0.00 | 0.00 | 0.00 |
y | -0.00 | -0.00 | -0.00 |
z | 0.00 | 0.00 | 0.01 |
cijclamped [e/Å] | xx | yy | xy |
x | -0.00 | 0.00 | -0.00 |
y | 0.00 | 0.00 | 0.00 |
z | -0.00 | 0.00 | -0.00 |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.791 |
Direct band gap (PBE) | 0.912 |
Valence band maximum wrt. vacuum (PBE) | -5.434 |
Conduction band minimum wrt. vacuum (PBE) | -4.643 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 2.099 |
Direct band gap (HSE06) | 2.111 |
Valence band maximum wrt. vacuum (HSE06) | -6.721 |
Conduction band minimum wrt. vacuum (HSE06) | -4.621 |
Property (VBM) | Value |
---|---|
Min eff. mass | 0.68 m0 |
Max eff. mass | 2.05 m0 |
DOS eff. mass | 1.18 m0 |
Crystal coordinates | [0.065, 0.500] |
Warping parameter | -0.001 |
Barrier height | > 14.4 meV |
Distance to barrier | > 0.0172 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.74 m0 |
Max eff. mass | 1.03 m0 |
DOS eff. mass | 0.88 m0 |
Crystal coordinates | [0.000, 0.030] |
Warping parameter | 0.001 |
Barrier height | 2.2 meV |
Distance to barrier | 0.004 Å-1 |
ZIij | ux | uy | uz |
Px | -1.29 | 0.19 | 0.00 |
Py | -0.12 | -1.94 | -0.00 |
Pz | -0.00 | -0.00 | -0.28 |
ZSeij | ux | uy | uz |
Px | 0.52 | 0.18 | -0.40 |
Py | 0.26 | 0.47 | 0.48 |
Pz | -0.01 | 0.02 | 0.02 |
ZSeij | ux | uy | uz |
Px | 0.54 | -0.22 | -0.41 |
Py | -0.29 | 0.51 | -0.47 |
Pz | -0.01 | -0.02 | 0.02 |
ZCuij | ux | uy | uz |
Px | 0.24 | 0.00 | -1.01 |
Py | 0.00 | 0.97 | -0.01 |
Pz | -0.13 | -0.00 | 0.23 |
ZIij | ux | uy | uz |
Px | -1.29 | -0.19 | -0.00 |
Py | 0.12 | -1.95 | -0.00 |
Pz | 0.00 | -0.00 | -0.28 |
ZSeij | ux | uy | uz |
Px | 0.52 | -0.18 | 0.40 |
Py | -0.26 | 0.47 | 0.48 |
Pz | 0.01 | 0.02 | 0.02 |
ZSeij | ux | uy | uz |
Px | 0.54 | 0.22 | 0.41 |
Py | 0.29 | 0.50 | -0.47 |
Pz | 0.01 | -0.02 | 0.02 |
ZCuij | ux | uy | uz |
Px | 0.24 | -0.00 | 1.01 |
Py | -0.00 | 0.97 | -0.01 |
Pz | 0.13 | -0.00 | 0.23 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | I | -0.38 |
1 | I | -0.38 |
2 | Se | 0.01 |
3 | Se | 0.01 |
4 | Se | 0.01 |
5 | Se | 0.01 |
6 | Cu | 0.37 |
7 | Cu | 0.37 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 3.487 |
Interband polarizability (y) [Å] | 4.046 |
Interband polarizability (z) [Å] | 0.364 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Static polarizability [Å] | |
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Phonons only (x) | 1.96 |
Phonons only (y) | 1.75 |
Phonons only (z) | 0.02 |
Total (phonons + electrons) (x) | 5.45 |
Total (phonons + electrons) (y) | 5.79 |
Total (phonons + electrons) (z) | 0.38 |
Element | Relations |
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xyz | xyz=xzy |
yxz | yxz=yzx |
Others | 0=xxx=yyy=xxz=xyx=xyy=xzx=xzz=yxx=yxy=yyx=xxy=yyz= yzy=yzz=zxx=zxz=zyy=zyz=zzx=zzy=zzz |
zxy | zxy=zyx |
Miscellaneous details | |
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Unique ID | 2CuISe2-1 |
Number of atoms | 8 |
Number of species | 3 |
Formula | Cu2I2Se4 |
Reduced formula | CuISe2 |
Stoichiometry | ABC2 |
Unit cell area [Å2] | 40.397 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC2/CuISe2/Cu2I2Se4-b30d27347163 |
Old uid | Cu2I2Se4-b30d27347163 |
Space group (bulk in AA-stacking) | P222_1 |
Space group number (bulk in AA-stacking) | 17 |
Point group | 222 |
Inversion symmetry | No |
Layer group number | 20 |
Layer group | p2_122 |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 3.559 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.791 |
Direct band gap (PBE) [eV] | 0.912 |
gap_dir_nosoc | 0.984 |
Vacuum level [eV] | 2.849 |
Fermi level wrt. vacuum (PBE) [eV] | -5.038 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.434 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.643 |
Miscellaneous details | |
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minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 2.099 |
Direct band gap (HSE06) [eV] | 2.111 |
Fermi level wrt. vacuum (HSE) [eV] | -5.652 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.721 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.621 |
Interband polarizability (x) [Å] | 3.487 |
Interband polarizability (y) [Å] | 4.046 |
Interband polarizability (z) [Å] | 0.364 |
Static polarizability (phonons) (x) [Å] | 1.960 |
Static polarizability (phonons + electrons) (x) [Å] | 5.446 |
Static polarizability (phonons) (y) [Å] | 1.749 |
Static polarizability (phonons + electrons) (y) [Å] | 5.795 |
Static polarizability (phonons) (z) [Å] | 0.016 |
Static polarizability (phonons + electrons) (z) [Å] | 0.380 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Energy [eV] | -25.386 |
Magnetic | No |
Spin axis | z |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -0.143 |