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Structure info
Layer group p-1
Layer group number 2
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.043
Heat of formation [eV/atom] -0.111
Dynamically stable Yes
Basic properties
Magnetic Yes
Band gap (PBE) [eV] 0.118
Band gap (HSE06) [eV] 0.303
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.585 0.382 0.000 Yes
2 1.137 14.430 0.000 Yes
3 0.000 0.000 33.077 No
Lengths [Å] 4.600 14.475 33.077
Angles [°] 90.000 90.000 80.736

Symmetries
2D Bravais type Oblique (mp)
Layer group number 2
Layer group p-1
Space group number (bulk in AA-stacking) 2
Space group (bulk in AA-stacking) P-1
Point group -1
Inversion symmetry Yes
Structure data
Formula Ag2Cu2I8
Stoichiometry ABC4
Number of atoms 12
Unit cell area [Å2] 65.724
Thickness [Å] 3.423

Ag2Cu2I8 (2AgCuI4-1)
Heat of formation [eV/atom] -0.11
Energy above convex hull [eV/atom] 0.04
Monolayers from C2DB
Ag2I2 (2AgI-1) -0.26 eV/atom
Ag2I2 (2AgI-2) -0.25 eV/atom
Ag6I6 (6AgI-1) -0.24 eV/atom
Ag5I5 (5AgI-1) -0.24 eV/atom
Ag6I6 (6AgI-2) -0.23 eV/atom
Ag2I2 (2AgI-3) -0.22 eV/atom
Ag6I6 (6AgI-3) -0.22 eV/atom
Ag6I6 (6AgI-4) -0.21 eV/atom
Ag3I3 (3AgI-1) -0.21 eV/atom
Ag3I3 (3AgI-2) -0.21 eV/atom
AgCuI2 (1AgCuI2-1) -0.20 eV/atom
AgI (1AgI-1) -0.20 eV/atom
Ag2I2 (2AgI-4) -0.19 eV/atom
Ag6I8 (2Ag3I4-1) -0.19 eV/atom
I12Ag15 (3I4Ag5-1) -0.17 eV/atom
Cu2I2 (2CuI-1) -0.17 eV/atom
Cu2I2 (2CuI-2) -0.16 eV/atom
Ag6I12 (6AgI2-1) -0.16 eV/atom
Ag2Cu2I6 (2AgCuI3-1) -0.15 eV/atom
Cu3I3 (3CuI-1) -0.15 eV/atom
Ag3I5 (1Ag3I5-1) -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
Ag2I6 (2AgI3-1) -0.13 eV/atom
Ag4I8 (4AgI2-1) -0.12 eV/atom
Cu2I3 (1Cu2I3-1) -0.12 eV/atom
Cu4I6 (2Cu2I3-1) -0.12 eV/atom
Ag2I4 (2AgI2-1) -0.12 eV/atom
Ag2Cu2I8, (2AgCuI4-1) -0.11 eV/atom
Cu3I6 (3CuI2-1) -0.11 eV/atom
Ag2I6 (2AgI3-2) -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
Ag4I8 (4AgI2-2) -0.10 eV/atom
Ag4I12 (4AgI3-1) -0.09 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
Ag2I4 (2AgI2-2) -0.08 eV/atom
Cu3I4 (1Cu3I4-1) -0.07 eV/atom
AgI3 (1AgI3-1) -0.07 eV/atom
AgI2 (1AgI2-1) -0.06 eV/atom
AgI2 (1AgI2-2) -0.06 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
AgI2 (1AgI2-3) 0.03 eV/atom
Cu2I6 (2CuI3-1) 0.05 eV/atom
Ag2I6 (2AgI3-3) 0.07 eV/atom
Ag2I6 (2AgI3-4) 0.07 eV/atom
CuI2 (1CuI2-3) 0.09 eV/atom
Cu2I6 (2CuI3-2) 0.10 eV/atom
Ag2 (2Ag-1) 0.31 eV/atom
Bulk crystals from OQMD123
AgI -0.27 eV/atom
CuI -0.16 eV/atom
Ag4 0.00 eV/atom
Cu 0.00 eV/atom
I4 0.00 eV/atom

ABC4/2AgCuI4/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.01

Cij (N/m) xx yy xy
xx 5.95 1.87 -0.81
yy 3.65 17.38 -4.49
xy -0.58 -5.19 6.69
Stiffness tensor eigenvalues
Eigenvalue 0 5.12 N/m
Eigenvalue 1 5.12 N/m
Eigenvalue 2 19.78 N/m

Property Value
Total magnetic moment [μB] 1.789
Magnetic anisotropy energy, xz [meV/unit cell] 0.797
Magnetic anisotropy energy, yz [meV/unit cell] -9.056
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 I 0.086 0.006
1 I 0.078 0.011
2 I 0.083 0.039
3 I 0.077 0.025
4 I 0.078 0.011
5 I 0.086 0.006
6 I 0.077 0.025
7 I 0.083 0.039
8 Ag 0.027 0.004
9 Ag 0.027 0.004
10 Cu 0.230 0.005
11 Cu 0.305 0.006

Key values [eV]
Band gap (PBE) 0.118
Direct band gap (PBE) 0.149
Valence band maximum wrt. vacuum (PBE) -5.592
Conduction band minimum wrt. vacuum (PBE) -5.474
DOS BZ

Key values [eV]
Band gap (HSE06) 0.303
Direct band gap (HSE06) 0.303
Valence band maximum wrt. vacuum (HSE06) -6.149
Conduction band minimum wrt. vacuum (HSE06) -5.846

VBM
Property (VBM) Value
Min eff. mass 0.11 m0
Max eff. mass 2.25 m0
DOS eff. mass 0.51 m0
Crystal coordinates [-0.000, 0.500]
Warping parameter -0.004
Barrier height > 12.4 meV
Distance to barrier > 0.014 Å-1
CBM
Property (CBM) Value
Min eff. mass 2.54 m0
Max eff. mass 66.97 m0
DOS eff. mass 10.91 m0
Crystal coordinates [-0.500, 0.003]
Warping parameter 0.091
Barrier height > 0.5 meV
Distance to barrier > 0.0143 Å-1

Miscellaneous details
Unique ID 2AgCuI4-1
Number of atoms 12
Number of species 3
Formula Ag2Cu2I8
Reduced formula AgCuI4
Stoichiometry ABC4
Unit cell area [Å2] 65.724
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC4/AgCuI4/Ag2Cu2I8-47d62e26ac3f
Old uid Ag2Cu2I8-2a87fd6cb791
Space group (bulk in AA-stacking) P-1
Space group number (bulk in AA-stacking) 2
Point group -1
Inversion symmetry Yes
Layer group number 2
Layer group p-1
2D Bravais type Oblique (mp)
Thickness [Å] 3.423
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 0.118
Direct band gap (PBE) [eV] 0.149
Miscellaneous details
gap_dir_nosoc 0.151
Vacuum level [eV] 1.655
Fermi level wrt. vacuum (PBE) [eV] -5.533
Valence band maximum wrt. vacuum (PBE) [eV] -5.592
Conduction band minimum wrt. vacuum (PBE) [eV] -5.474
minhessianeig -0.008
Dynamically stable Yes
Band gap (HSE06) [eV] 0.303
Direct band gap (HSE06) [eV] 0.303
Fermi level wrt. vacuum (HSE) [eV] -5.998
Valence band maximum wrt. vacuum (HSE06) [eV] -6.149
Conduction band minimum wrt. vacuum (HSE06) [eV] -5.846
Energy [eV] -26.186
Magnetic Yes
Total magnetic moment [μB] 1.789
Spin axis x
Magnetic anisotropy energy, xz [meV/unit cell] 0.797
Magnetic anisotropy energy, yz [meV/unit cell] -9.056
Energy above convex hull [eV/atom] 0.043
Heat of formation [eV/atom] -0.111