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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] 0.097
Heat of formation [eV/atom] -0.082
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.605
Band gap (HSE06) [eV] 1.031
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.270 0.000 0.000 Yes
2 0.000 7.252 0.000 Yes
3 -0.000 -0.000 34.552 No
Lengths [Å] 7.270 7.252 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 Ag4I4Se4
Stoichiometry ABC
Number of atoms 12
Unit cell area [Å2] 52.724
Thickness [Å] 4.832

Ag4I4Se4 (4AgISe-1)
Heat of formation [eV/atom] -0.08
Energy above convex hull [eV/atom] 0.10
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

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

Cij (N/m) xx yy xy
xx 19.41 4.81 0.00
yy 6.11 17.89 0.02
xy 0.05 0.01 20.17
Stiffness tensor eigenvalues
Eigenvalue 0 13.18 N/m
Eigenvalue 1 20.17 N/m
Eigenvalue 2 24.12 N/m

Key values [eV]
Band gap (PBE) 0.605
Direct band gap (PBE) 0.609
Valence band maximum wrt. vacuum (PBE) -6.176
Conduction band minimum wrt. vacuum (PBE) -5.570
DOS BZ

Key values [eV]
Band gap (HSE06) 1.031
Direct band gap (HSE06) 1.031
Valence band maximum wrt. vacuum (HSE06) -6.758
Conduction band minimum wrt. vacuum (HSE06) -5.727

VBM
Property (VBM) Value
Min eff. mass 0.66 m0
Max eff. mass 7.56 m0
DOS eff. mass 2.24 m0
Crystal coordinates [-0.330, -0.111]
Warping parameter -0.004
Barrier height > 1.3 meV
Distance to barrier > 0.0115 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.30 m0
Max eff. mass 10.04 m0
DOS eff. mass 1.75 m0
Crystal coordinates [-0.361, -0.001]
Warping parameter 0.002
Barrier height > 3.7 meV
Distance to barrier > 0.0115 Å-1

Miscellaneous details
Unique ID 4AgISe-1
Number of atoms 12
Number of species 3
Formula Ag4I4Se4
Reduced formula AgISe
Stoichiometry ABC
Unit cell area [Å2] 52.724
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC/AgISe/Ag4I4Se4-53f8224dc005
Old uid Ag4I4Se4-b171566489d4
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] 4.832
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 0.605
Direct band gap (PBE) [eV] 0.609
Miscellaneous details
gap_dir_nosoc 0.689
Vacuum level [eV] 1.912
Fermi level wrt. vacuum (PBE) [eV] -5.873
Valence band maximum wrt. vacuum (PBE) [eV] -6.176
Conduction band minimum wrt. vacuum (PBE) [eV] -5.570
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.031
Direct band gap (HSE06) [eV] 1.031
Fermi level wrt. vacuum (HSE) [eV] -6.243
Valence band maximum wrt. vacuum (HSE06) [eV] -6.758
Conduction band minimum wrt. vacuum (HSE06) [eV] -5.727
Energy [eV] -32.186
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] 0.097
Heat of formation [eV/atom] -0.082