Structure info
Layer group p2_111
Layer group number 9
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.014
Heat of formation [eV/atom] -0.121
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.054
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.261 0.000 0.000 Yes
2 0.000 8.160 0.000 Yes
3 0.000 0.000 18.170 No
Lengths [Å] 5.261 8.160 18.170
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 9
Layer group p2_111
Space group number (bulk in AA-stacking) 4
Space group (bulk in AA-stacking) P2_1
Point group 2
Inversion symmetry No
Structure data
Formula Ag2I2Se4
Stoichiometry ABC2
Number of atoms 8
Unit cell area [Å2] 42.924
Thickness [Å] 4.247

Ag2I2Se4 (2AgISe2-1)
Heat of formation [eV/atom] -0.12
Energy above convex hull [eV/atom] 0.01
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
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
Ag6I12 (6AgI2-1) -0.16 eV/atom
Ag3I5 (1Ag3I5-1) -0.14 eV/atom
Ag2I6 (2AgI3-1) -0.13 eV/atom
Ag2I2Se4, (2AgISe2-1) -0.12 eV/atom
Ag4I8 (4AgI2-1) -0.12 eV/atom
Ag2I4 (2AgI2-1) -0.12 eV/atom
Ag2I6 (2AgI3-2) -0.11 eV/atom
Ag4I8 (4AgI2-2) -0.10 eV/atom
Ag4I12 (4AgI3-1) -0.09 eV/atom
Se2Ag4 (2SeAg2-1) -0.09 eV/atom
Ag4I4Se4 (4AgISe-1) -0.08 eV/atom
Ag2I4 (2AgI2-2) -0.08 eV/atom
AgI3 (1AgI3-1) -0.07 eV/atom
Se8Ag16 (8SeAg2-1) -0.07 eV/atom
AgI2 (1AgI2-1) -0.06 eV/atom
AgI2 (1AgI2-2) -0.06 eV/atom
Ag4Se4 (4AgSe-1) -0.02 eV/atom
AgSeI2 (1AgSeI2-1) -0.01 eV/atom
Ag2I2Se2 (2AgISe-1) 0.01 eV/atom
Ag2Se2 (2AgSe-1) 0.02 eV/atom
AgI2 (1AgI2-3) 0.03 eV/atom
Ag8Se12 (4Ag2Se3-1) 0.03 eV/atom
Ag2Se4 (2AgSe2-1) 0.05 eV/atom
Ag2Se2 (2AgSe-2) 0.05 eV/atom
Ag2Se2 (2AgSe-3) 0.06 eV/atom
Ag2I6 (2AgI3-3) 0.07 eV/atom
Ag2I6 (2AgI3-4) 0.07 eV/atom
AgSe2 (1AgSe2-1) 0.11 eV/atom
SeAg2 (1SeAg2-1) 0.15 eV/atom
Ag2Se2 (2AgSe-4) 0.15 eV/atom
Ag2Se2 (2AgSe-5) 0.18 eV/atom
Ag2Se4 (2AgSe2-2) 0.19 eV/atom
Se2 (2Se-1) 0.21 eV/atom
AgSe2 (1AgSe2-2) 0.22 eV/atom
Ag2Se2 (2AgSe-6) 0.27 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Ag2 (2Ag-1) 0.31 eV/atom
AgSe2 (1AgSe2-3) 0.32 eV/atom
Bulk crystals from OQMD123
AgI -0.27 eV/atom
Ag8Se4 -0.07 eV/atom
Ag4 0.00 eV/atom
I4 0.00 eV/atom
Se3 0.00 eV/atom

ABC2/2AgISe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.02

Cij (N/m) xx yy xy
xx 8.64 0.29 0.26
yy -0.10 5.10 0.47
xy -0.21 0.08 -5.28
Stiffness tensor eigenvalues
Eigenvalue 0 -5.28 N/m
Eigenvalue 1 5.11 N/m
Eigenvalue 2 8.63 N/m

Key values [eV]
Band gap (PBE) 1.054
Direct band gap (PBE) 1.124
Valence band maximum wrt. vacuum (PBE) -5.694
Conduction band minimum wrt. vacuum (PBE) -4.640
DOS BZ

VBM
Property (VBM) Value
Min eff. mass 1.23 m0
Max eff. mass 1.57 m0
DOS eff. mass 1.39 m0
Crystal coordinates [0.040, 0.500]
Warping parameter -0.000
Barrier height 5.3 meV
Distance to barrier 0.00834 Å-1
CBM
Property (CBM) Value
Min eff. mass 1.13 m0
Max eff. mass 1.58 m0
DOS eff. mass 1.34 m0
Crystal coordinates [-0.000, 0.042]
Warping parameter 0.000
Barrier height 0.0 meV
Distance to barrier 0 Å-1

Atom No. Chemical symbol Charges [|e|]
0 I -0.35
1 I -0.35
2 Se 0.04
3 Se 0.04
4 Se 0.06
5 Se 0.06
6 Ag 0.25
7 Ag 0.25

ABC2/2AgISe2/1/rpa-pol-x.png ABC2/2AgISe2/1/rpa-pol-z.png
ABC2/2AgISe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 2.964
Interband polarizability (y) [Å] 2.845
Interband polarizability (z) [Å] 0.388

Miscellaneous details
Unique ID 2AgISe2-1
Number of atoms 8
Number of species 3
Formula Ag2I2Se4
Reduced formula AgISe2
Stoichiometry ABC2
Unit cell area [Å2] 42.924
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/ABC2/AgISe2/Ag2I2Se4-5480bc670f81
Old uid Ag2I2Se4-5480bc670f81
Space group (bulk in AA-stacking) P2_1
Space group number (bulk in AA-stacking) 4
Point group 2
Inversion symmetry No
Layer group number 9
Layer group p2_111
2D Bravais type Rectangular (op)
Thickness [Å] 4.247
Structure origin original03-18
Band gap (PBE) [eV] 1.054
Miscellaneous details
Direct band gap (PBE) [eV] 1.124
gap_dir_nosoc 1.258
Vacuum level [eV] 2.893
Fermi level wrt. vacuum (PBE) [eV] -5.167
Valence band maximum wrt. vacuum (PBE) [eV] -5.694
Conduction band minimum wrt. vacuum (PBE) [eV] -4.640
minhessianeig -0.017
Dynamically stable No
Interband polarizability (x) [Å] 2.964
Interband polarizability (y) [Å] 2.845
Interband polarizability (z) [Å] 0.388
Energy [eV] -23.535
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] 0.014
Heat of formation [eV/atom] -0.121