Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
ICSD id of parent bulk structure | ICSD 84217 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -0.166 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 1.787 |
Band gap (HSE06) [eV] | 3.359 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 72 |
Layer group | p-3m1 |
Space group number (bulk in AA-stacking) | 164 |
Space group (bulk in AA-stacking) | P-3m1 |
Point group | -3m |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | Cu2I2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 15.110 |
Thickness [Å] | 3.856 |
Cu2I2 (2CuI-1) | |
---|---|
Heat of formation [eV/atom] | -0.17 |
Energy above convex hull [eV/atom] | 0.00 |
Monolayers from C2DB | |
---|---|
Cu2I2, (2CuI-1) | -0.17 eV/atom |
Cu2I2 (2CuI-2) | -0.16 eV/atom |
Cu3I3 (3CuI-1) | -0.15 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 |
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 |
Cu3I5 (1Cu3I5-1) | -0.09 eV/atom |
Cu4I4 (4CuI-2) | -0.09 eV/atom |
CuI (1CuI-1) | -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 |
Cu2I4 (2CuI2-2) | -0.06 eV/atom |
Cu4I6 (2Cu2I3-2) | -0.05 eV/atom |
CuI2 (1CuI2-2) | -0.05 eV/atom |
Cu2I5 (1Cu2I5-1) | -0.03 eV/atom |
Cu2I6 (2CuI3-1) | 0.05 eV/atom |
CuI2 (1CuI2-3) | 0.09 eV/atom |
Cu2I6 (2CuI3-2) | 0.10 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
DVB [eV] | xx | yy | xy |
Γ | -2.19 | -2.29 | 0.00 |
M | -1.10 | -1.87 | 0.66 |
K | -0.26 | -0.37 | 0.00 |
kVBM | -2.19 | -2.29 | 0.00 |
xx | yy | xy | |
Band gap [eV] | 0.86 | 0.89 | -0.00 |
DCB [eV] | xx | yy | xy |
Γ | -1.33 | -1.40 | 0.00 |
M | 0.87 | -1.50 | 2.01 |
K | 2.74 | 2.62 | 0.00 |
kCBM | -1.33 | -1.40 | 0.00 |
Cij (N/m) | xx | yy | xy |
xx | 38.10 | 16.09 | 0.00 |
yy | 16.18 | 38.21 | 0.00 |
xy | -0.00 | 0.00 | 23.44 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 22.02 N/m |
Eigenvalue 1 | 23.44 N/m |
Eigenvalue 2 | 54.29 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 | -0.00 |
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) | 1.787 |
Direct band gap (PBE) | 1.787 |
Valence band maximum wrt. vacuum (PBE) | -4.540 |
Conduction band minimum wrt. vacuum (PBE) | -2.753 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 3.359 |
Direct band gap (HSE06) | 3.359 |
Valence band maximum wrt. vacuum (HSE06) | -5.793 |
Conduction band minimum wrt. vacuum (HSE06) | -2.434 |
Property (VBM) | Value |
---|---|
Min eff. mass | 0.49 m0 |
Max eff. mass | 0.49 m0 |
DOS eff. mass | 0.49 m0 |
Crystal coordinates | [0.000, 0.000] |
Warping parameter | -0.000 |
Barrier height | > 84.9 meV |
Distance to barrier | > 0.0173 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.35 m0 |
Max eff. mass | 0.35 m0 |
DOS eff. mass | 0.35 m0 |
Crystal coordinates | [0.000, 0.000] |
Warping parameter | 0.000 |
Barrier height | > 122.9 meV |
Distance to barrier | > 0.0173 Å-1 |
ZIij | ux | uy | uz |
Px | -1.08 | -0.00 | 0.00 |
Py | -0.00 | -1.08 | -0.00 |
Pz | 0.00 | 0.00 | -0.24 |
ZCuij | ux | uy | uz |
Px | 1.08 | 0.00 | -0.00 |
Py | 0.00 | 1.08 | 0.00 |
Pz | 0.00 | -0.00 | 0.24 |
ZIij | ux | uy | uz |
Px | -1.08 | -0.00 | 0.00 |
Py | -0.00 | -1.08 | -0.00 |
Pz | -0.00 | 0.00 | -0.24 |
ZCuij | ux | uy | uz |
Px | 1.08 | 0.00 | -0.00 |
Py | 0.00 | 1.08 | 0.00 |
Pz | 0.00 | -0.00 | 0.24 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | I | -0.30 |
1 | I | -0.30 |
2 | Cu | 0.30 |
3 | Cu | 0.30 |
Properties | |
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Interband polarizability (x) [Å] | 2.601 |
Interband polarizability (y) [Å] | 2.594 |
Interband polarizability (z) [Å] | 0.462 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Static polarizability [Å] | |
---|---|
Phonons only (x) | 2.37 |
Phonons only (y) | 2.37 |
Phonons only (z) | 0.03 |
Total (phonons + electrons) (x) | 4.97 |
Total (phonons + electrons) (y) | 4.96 |
Total (phonons + electrons) (z) | 0.49 |
Element | Relations |
---|---|
xxz | xxz=xzx=yyz=yzy |
yyy | yyy=-xxy=-yxx=-xyx |
Others | 0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy |
zxx | zxx=zyy |
zzz |
Mode | Frequency (1/cm) | Degeneracy |
---|---|---|
Mode 1 | 18.4 | 2 |
Mode 2 | 0. | 3 |
Mode 3 | 67.6 | 2 |
Mode 4 | 92.3 | 1 |
Mode 5 | 101.8 | 2 |
Mode 6 | 149. | 1 |
Mode 7 | 173.1 | 1 |
Miscellaneous details | |
---|---|
Unique ID | 2CuI-1 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Cu2I2 |
Reduced formula | CuI |
Stoichiometry | AB |
Unit cell area [Å2] | 15.110 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/CuI/Cu2I2-ac7333c6ab94 |
Old uid | Cu2I2-ac7333c6ab94 |
Space group (bulk in AA-stacking) | P-3m1 |
Space group number (bulk in AA-stacking) | 164 |
Point group | -3m |
Inversion symmetry | Yes |
Layer group number | 72 |
Layer group | p-3m1 |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 3.856 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 1.787 |
Direct band gap (PBE) [eV] | 1.787 |
gap_dir_nosoc | 2.043 |
Vacuum level [eV] | 3.466 |
Fermi level wrt. vacuum (PBE) [eV] | -3.646 |
Valence band maximum wrt. vacuum (PBE) [eV] | -4.540 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -2.753 |
minhessianeig | -0.000 |
Miscellaneous details | |
---|---|
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 3.359 |
Direct band gap (HSE06) [eV] | 3.359 |
Fermi level wrt. vacuum (HSE) [eV] | -4.113 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -5.793 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.434 |
Interband polarizability (x) [Å] | 2.601 |
Interband polarizability (y) [Å] | 2.594 |
Interband polarizability (z) [Å] | 0.462 |
Static polarizability (phonons) (x) [Å] | 2.368 |
Static polarizability (phonons + electrons) (x) [Å] | 4.969 |
Static polarizability (phonons) (y) [Å] | 2.367 |
Static polarizability (phonons + electrons) (y) [Å] | 4.961 |
Static polarizability (phonons) (z) [Å] | 0.025 |
Static polarizability (phonons + electrons) (z) [Å] | 0.487 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Energy [eV] | -10.974 |
ICSD id of parent bulk structure | ICSD 84217 |
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] | -0.166 |