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Structure info
Layer group p2_1/b11
Layer group number 17
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.003
Heat of formation [eV/atom] -0.148
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.646
Band gap (HSE06) [eV] 1.212
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.591 0.000 0.000 Yes
2 0.000 6.960 0.000 Yes
3 0.000 0.000 34.552 No
Lengths [Å] 6.591 6.960 34.552
Angles [°] 90.000 90.000 89.999

Symmetries
2D Bravais type Rectangular (op)
Layer group number 17
Layer group p2_1/b11
Space group number (bulk in AA-stacking) 14
Space group (bulk in AA-stacking) P2_1/c
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Cu4I4Se4
Stoichiometry ABC
Number of atoms 12
Unit cell area [Å2] 45.879
Thickness [Å] 4.723

Cu4I4Se4 (4CuISe-1)
Heat of formation [eV/atom] -0.15
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
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
Bulk crystals from OQMD123
CuI -0.16 eV/atom
Cu6Se4 -0.15 eV/atom
Cu6Se6 -0.14 eV/atom
Cu6I6Se18 -0.11 eV/atom
Cu2Se4 -0.10 eV/atom
Cu 0.00 eV/atom
I4 0.00 eV/atom
Se3 0.00 eV/atom

ABC/4CuISe/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -1.65 -1.48 -0.00
X -0.36 -1.73 -0.00
S -0.16 -0.97 -0.00
Y -0.68 -0.53 -0.01
kVBM -1.48 -1.85 -0.00
xx yy xy
Band gap [eV] 0.47 -0.36 -0.00
DCB [eV] xx yy xy
Γ -0.84 -1.64 -0.00
X -1.28 -2.36 -0.01
S -1.00 -0.62 -0.00
Y -1.21 -2.41 -0.01
kCBM -1.01 -2.20 -0.00

Cij (N/m) xx yy xy
xx 26.78 8.56 -0.03
yy 7.92 31.34 -0.04
xy -0.00 -0.00 26.76
Stiffness tensor eigenvalues
Eigenvalue 0 20.51 N/m
Eigenvalue 1 26.76 N/m
Eigenvalue 2 37.60 N/m

Key values [eV]
Band gap (PBE) 0.646
Direct band gap (PBE) 0.711
Valence band maximum wrt. vacuum (PBE) -5.876
Conduction band minimum wrt. vacuum (PBE) -5.230
DOS BZ

Key values [eV]
Band gap (HSE06) 1.212
Direct band gap (HSE06) 1.265
Valence band maximum wrt. vacuum (HSE06) -6.805
Conduction band minimum wrt. vacuum (HSE06) -5.594

VBM
Property (VBM) Value
Min eff. mass 1.00 m0
Max eff. mass 1.64 m0
DOS eff. mass 1.21 m0
Crystal coordinates [0.000, 0.181]
Warping parameter -0.021
Barrier height > 8.0 meV
Distance to barrier > 0.0095 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.51 m0
Max eff. mass 1.93 m0
DOS eff. mass 1.01 m0
Crystal coordinates [0.000, 0.395]
Warping parameter 0.031
Barrier height > 4.3 meV
Distance to barrier > 0.0095 Å-1

ZSeij ux uy uz
Px 0.75 1.31 1.20
Py 1.15 1.08 -0.64
Pz 0.07 -0.05 0.06
ZSeij ux uy uz
Px 0.75 1.31 1.20
Py 1.15 1.08 -0.64
Pz 0.07 -0.05 0.06
ZCuij ux uy uz
Px 0.87 -1.29 -0.97
Py -0.83 0.49 0.01
Pz -0.01 0.02 0.10
ZCuij ux uy uz
Px 0.87 -1.29 -0.97
Py -0.83 0.49 0.01
Pz -0.01 0.02 0.10
ZIij ux uy uz
Px -1.62 0.36 -0.24
Py -0.03 -1.57 -0.41
Pz -0.06 -0.00 -0.16
ZIij ux uy uz
Px -1.62 0.36 -0.24
Py -0.03 -1.57 -0.41
Pz -0.06 -0.00 -0.16
ZSeij ux uy uz
Px 0.75 -1.31 1.21
Py -1.15 1.08 0.64
Pz 0.07 0.05 0.06
ZSeij ux uy uz
Px 0.75 -1.31 1.21
Py -1.15 1.08 0.64
Pz 0.07 0.05 0.06
ZCuij ux uy uz
Px 0.87 1.29 -0.97
Py 0.83 0.49 -0.01
Pz -0.01 -0.02 0.10
ZCuij ux uy uz
Px 0.87 1.29 -0.97
Py 0.83 0.49 -0.01
Pz -0.01 -0.02 0.10
ZIij ux uy uz
Px -1.62 -0.36 -0.24
Py 0.03 -1.57 0.41
Pz -0.06 0.00 -0.16
ZIij ux uy uz
Px -1.62 -0.36 -0.24
Py 0.03 -1.57 0.41
Pz -0.06 0.00 -0.16

Atom No. Chemical symbol Charges [|e|]
0 Se -0.15
1 Se -0.15
2 Se -0.15
3 Se -0.15
4 Cu 0.45
5 Cu 0.45
6 Cu 0.45
7 Cu 0.45
8 I -0.30
9 I -0.30
10 I -0.30
11 I -0.30

Miscellaneous details
Unique ID 4CuISe-1
Number of atoms 12
Number of species 3
Formula Cu4I4Se4
Reduced formula CuISe
Stoichiometry ABC
Unit cell area [Å2] 45.879
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC/CuISe/Cu4I4Se4-45a5e4073d87
Old uid Cu4I4Se4-7a8fd5b8781b
Space group (bulk in AA-stacking) P2_1/c
Space group number (bulk in AA-stacking) 14
Point group 2/m
Inversion symmetry Yes
Layer group number 17
Layer group p2_1/b11
2D Bravais type Rectangular (op)
Thickness [Å] 4.723
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 0.646
Direct band gap (PBE) [eV] 0.711
Miscellaneous details
gap_dir_nosoc 0.783
Vacuum level [eV] 1.987
Fermi level wrt. vacuum (PBE) [eV] -5.553
Valence band maximum wrt. vacuum (PBE) [eV] -5.876
Conduction band minimum wrt. vacuum (PBE) [eV] -5.230
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.212
Direct band gap (HSE06) [eV] 1.265
Fermi level wrt. vacuum (HSE) [eV] -6.200
Valence band maximum wrt. vacuum (HSE06) [eV] -6.805
Conduction band minimum wrt. vacuum (HSE06) [eV] -5.594
Energy [eV] -36.328
Magnetic No
Total magnetic moment [μB] 0.000
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] 0.003
Heat of formation [eV/atom] -0.148