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Structure info
Layer group p42_12
Layer group number 54
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.090
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.251
Band gap (HSE06) [eV] 2.070
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.714 0.003 0.000 Yes
2 -0.003 5.713 0.000 Yes
3 0.000 0.000 18.055 No
Lengths [Å] 5.714 5.713 18.055
Angles [°] 90.000 90.000 90.002

Symmetries
2D Bravais type Square (tp)
Layer group number 54
Layer group p42_12
Space group number (bulk in AA-stacking) 90
Space group (bulk in AA-stacking) P42_12
Point group 422
Inversion symmetry No
Structure data
Formula Ag4Se2
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 32.643
Thickness [Å] 3.051

Se2Ag4 (2SeAg2-1)
Heat of formation [eV/atom] -0.09
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
Se2Ag4, (2SeAg2-1) -0.09 eV/atom
Se8Ag16 (8SeAg2-1) -0.07 eV/atom
Ag4Se4 (4AgSe-1) -0.02 eV/atom
Ag2Se2 (2AgSe-1) 0.02 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
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
Ag8Se4 -0.07 eV/atom
Ag4 0.00 eV/atom
Se3 0.00 eV/atom

AB2/2SeAg2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 15.22 -4.62 0.04
yy -4.89 15.46 0.04
xy 0.00 0.00 19.95
Stiffness tensor eigenvalues
Eigenvalue 0 10.58 N/m
Eigenvalue 1 19.95 N/m
Eigenvalue 2 20.10 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) 1.251
Direct band gap (PBE) 1.251
Valence band maximum wrt. vacuum (PBE) -5.550
Conduction band minimum wrt. vacuum (PBE) -4.300
DOS BZ

Key values [eV]
Band gap (HSE06) 2.070
Direct band gap (HSE06) 2.070
Valence band maximum wrt. vacuum (HSE06) -6.324
Conduction band minimum wrt. vacuum (HSE06) -4.253

ZAgij ux uy uz
Px 0.77 0.44 -0.47
Py 0.44 0.77 -0.47
Pz -0.08 -0.08 0.07
ZAgij ux uy uz
Px 0.77 0.44 0.47
Py 0.44 0.77 0.47
Pz 0.08 0.08 0.07
ZSeij ux uy uz
Px -1.54 -0.34 0.00
Py 0.34 -1.55 -0.00
Pz 0.00 0.00 -0.15
ZAgij ux uy uz
Px 0.77 -0.44 0.47
Py -0.44 0.77 -0.47
Pz 0.08 -0.08 0.07
ZAgij ux uy uz
Px 0.77 -0.44 -0.47
Py -0.44 0.77 0.47
Pz -0.08 0.08 0.07
ZSeij ux uy uz
Px -1.54 0.34 -0.00
Py -0.34 -1.55 0.00
Pz 0.00 -0.00 -0.15

Atom No. Chemical symbol Charges [|e|]
0 Ag 0.17
1 Ag 0.17
2 Ag 0.18
3 Ag 0.18
4 Se -0.35
5 Se -0.35

AB2/2SeAg2/1/rpa-pol-x.png AB2/2SeAg2/1/rpa-pol-z.png
AB2/2SeAg2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 3.121
Interband polarizability (y) [Å] 3.124
Interband polarizability (z) [Å] 0.309

AB2/2SeAg2/1/ir-pol-x.png AB2/2SeAg2/1/ir-pol-z.png
AB2/2SeAg2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.47
Phonons only (y) 0.47
Phonons only (z) 0.00
Total (phonons + electrons) (x) 3.59
Total (phonons + electrons) (y) 3.59
Total (phonons + electrons) (z) 0.31

Miscellaneous details
Unique ID 2SeAg2-1
Number of atoms 6
Number of species 2
Formula Ag4Se2
Reduced formula Ag2Se
Stoichiometry AB2
Unit cell area [Å2] 32.643
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SeAg2/Se2Ag4-23b5a000956a
Old uid Se2Ag4-34ad9bcd903e
Space group (bulk in AA-stacking) P42_12
Space group number (bulk in AA-stacking) 90
Point group 422
Inversion symmetry No
Layer group number 54
Layer group p42_12
2D Bravais type Square (tp)
Thickness [Å] 3.051
Structure origin Wang23
Band gap (PBE) [eV] 1.251
Direct band gap (PBE) [eV] 1.251
gap_dir_nosoc 1.261
Vacuum level [eV] 2.406
Fermi level wrt. vacuum (PBE) [eV] -4.925
Valence band maximum wrt. vacuum (PBE) [eV] -5.550
Conduction band minimum wrt. vacuum (PBE) [eV] -4.300
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 2.070
Direct band gap (HSE06) [eV] 2.070
Fermi level wrt. vacuum (HSE) [eV] -5.289
Valence band maximum wrt. vacuum (HSE06) [eV] -6.324
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.253
Interband polarizability (x) [Å] 3.121
Interband polarizability (y) [Å] 3.124
Interband polarizability (z) [Å] 0.309
Static polarizability (phonons) (x) [Å] 0.469
Static polarizability (phonons + electrons) (x) [Å] 3.590
Static polarizability (phonons) (y) [Å] 0.471
Static polarizability (phonons + electrons) (y) [Å] 3.595
Static polarizability (phonons) (z) [Å] 0.003
Static polarizability (phonons + electrons) (z) [Å] 0.312
Energy [eV] -18.863
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] 0.000
Heat of formation [eV/atom] -0.090
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