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Structure info
Layer group p2_111
Layer group number 9
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.237
Dynamically stable Yes
Basic properties
Magnetic No
Ferroelectric Yes
Band gap [eV] 1.340
Band gap (HSE06) [eV] 2.421
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.277 0.000 0.000 Yes
2 0.000 8.260 0.000 Yes
3 0.000 0.000 18.170 No
Lengths [Å] 5.277 8.260 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 Ag2Cl2Se4
Stoichiometry ABC2
Number of atoms 8
Unit cell area [Å2] 43.587
Thickness [Å] 3.148

Ag2Cl2Se4 (2AgClSe2-1)
Heat of formation [eV/atom] -0.24
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
Ag3Cl3 (3AgCl-1) -0.44 eV/atom
Ag2Cl2 (2AgCl-1) -0.44 eV/atom
Ag6Cl6 (6AgCl-1) -0.43 eV/atom
Ag4Cl4 (4AgCl-1) -0.43 eV/atom
Ag3Cl3 (3AgCl-2) -0.43 eV/atom
Ag6Cl6 (6AgCl-2) -0.43 eV/atom
Ag12Cl12 (12AgCl-1) -0.43 eV/atom
Ag2Cl2 (2AgCl-2) -0.42 eV/atom
Ag6Cl6 (6AgCl-3) -0.42 eV/atom
Ag6Cl6 (6AgCl-4) -0.42 eV/atom
Ag3Cl3 (3AgCl-3) -0.42 eV/atom
Ag4Cl4 (4AgCl-2) -0.42 eV/atom
Ag4Cl4 (4AgCl-3) -0.41 eV/atom
Ag2Cl2 (2AgCl-3) -0.41 eV/atom
Ag8Cl8 (8AgCl-1) -0.41 eV/atom
Ag2Cl2 (2AgCl-4) -0.41 eV/atom
Ag16Cl16 (16AgCl-1) -0.41 eV/atom
Ag8Cl8 (8AgCl-2) -0.40 eV/atom
AgCl (1AgCl-1) -0.40 eV/atom
Ag3Cl3 (3AgCl-4) -0.40 eV/atom
Ag2Cl2 (2AgCl-5) -0.40 eV/atom
Ag2Cl2 (2AgCl-6) -0.39 eV/atom
Ag2Cl2 (2AgCl-7) -0.39 eV/atom
Ag4Cl4 (4AgCl-4) -0.38 eV/atom
Ag2Cl4 (2AgCl2-1) -0.36 eV/atom
Ag4Cl8 (4AgCl2-1) -0.36 eV/atom
AgCl2 (1AgCl2-1) -0.29 eV/atom
Ag4Cl8 (4AgCl2-2) -0.28 eV/atom
Ag4Cl4Se4 (4AgClSe-1) -0.24 eV/atom
Ag2Cl2Se4, (2AgClSe2-1) -0.24 eV/atom
Ag2Cl2Se4 (2AgClSe2-2) -0.23 eV/atom
AgCl2 (1AgCl2-2) -0.20 eV/atom
AgCl3 (1AgCl3-1) -0.18 eV/atom
AgCl2 (1AgCl2-3) -0.17 eV/atom
Ag2Cl6 (2AgCl3-1) -0.15 eV/atom
Ag2Cl2Se2 (2AgClSe-1) -0.11 eV/atom
Se2Ag4 (2SeAg2-1) -0.09 eV/atom
Se8Ag16 (8SeAg2-1) -0.07 eV/atom
Ag2Cl6 (2AgCl3-2) -0.04 eV/atom
AgClSe (1AgClSe-1) -0.04 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
AgCl -0.42 eV/atom
Ag4Cl6 -0.40 eV/atom
Cl32Se8 -0.36 eV/atom
Ag8Se4 -0.07 eV/atom
Ag4 0.00 eV/atom
Cl4 0.00 eV/atom
Se3 0.00 eV/atom

ABC2/2AgClSe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ 0.68 2.84 -0.02
X -2.36 -0.67 -0.02
S 0.70 2.34 -0.02
Y -0.64 -1.92 -0.02
kVBM -0.64 -1.92 -0.02
xx yy xy
Band gap [eV] -2.61 0.48 -0.00
DCB [eV] xx yy xy
Γ -0.12 0.31 -0.02
X -1.93 -0.89 -0.04
S -2.28 -1.11 -0.04
Y -3.25 -1.44 -0.02
kCBM -3.25 -1.44 -0.02

Cij (N/m) xx yy xy
xx 10.91 2.81 -0.00
yy 3.14 10.45 0.04
xy -0.03 -0.01 9.77
Stiffness tensor eigenvalues
Eigenvalue 0 7.70 N/m
Eigenvalue 1 9.77 N/m
Eigenvalue 2 13.66 N/m

cij [e/Å] xx yy xy
x -0.04 0.00 -0.00
y 0.00 -0.00 0.02
z 0.00 0.00 0.01
cijclamped [e/Å] xx yy xy
x 0.03 -0.02 0.00
y -0.00 -0.00 -0.03
z 0.00 -0.00 -0.00

DOS BZ

Details
Band gap (HSE06) [eV] 2.421
Direct band gap (HSE06) [eV] 2.423
Valence band maximum wrt. vacuum level (HSE06) [eV] -7.021
Conduction band minimum vs. vacuum (HSE06) [eV] -4.600

VBM
Property (VBM) Value
Min eff. mass 0.62 m0
Max eff. mass 3.75 m0
DOS eff. mass 1.52 m0
Crystal coordinates [0.000, 0.496]
Warping parameter -0.006
Barrier height > 20.4 meV
Distance to barrier > 0.0118 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.68 m0
Max eff. mass 1.63 m0
DOS eff. mass 1.05 m0
Crystal coordinates [0.000, 0.445]
Warping parameter 0.000
Barrier height 4.0 meV
Distance to barrier 0.00671 Å-1

ZClij ux uy uz
Px -1.39 0.15 -0.17
Py 0.17 -2.09 -0.03
Pz -0.01 0.02 -0.38
ZSeij ux uy uz
Px 0.57 0.76 -0.11
Py 0.69 0.95 0.33
Pz 0.02 0.03 0.06
ZSeij ux uy uz
Px -0.08 0.07 -0.13
Py -0.11 -0.11 -0.55
Pz 0.04 -0.09 0.04
ZAgij ux uy uz
Px 0.90 -0.08 -0.59
Py -0.09 1.24 0.25
Pz -0.12 0.04 0.27
ZClij ux uy uz
Px -1.39 -0.15 0.18
Py -0.17 -2.09 -0.03
Pz 0.01 0.02 -0.38
ZSeij ux uy uz
Px 0.57 -0.76 0.11
Py -0.69 0.95 0.33
Pz -0.02 0.03 0.06
ZSeij ux uy uz
Px -0.08 -0.07 0.13
Py 0.11 -0.11 -0.55
Pz -0.04 -0.09 0.04
ZAgij ux uy uz
Px 0.90 0.08 0.59
Py 0.09 1.25 0.25
Pz 0.12 0.04 0.27

Atom No. Chemical symbol Charges [|e|]
0 Cl -0.57
1 Cl -0.57
2 Se 0.11
3 Se 0.11
4 Se 0.03
5 Se 0.03
6 Ag 0.43
7 Ag 0.43

Spontaneous polarization vector component [pC/m] Value
Px 358.53
Py 0.06
Pz 0.00

ABC2/2AgClSe2/1/rpa-pol-x.png ABC2/2AgClSe2/1/rpa-pol-z.png
ABC2/2AgClSe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 2.405
Interband polarizability (y) [Å] 2.110
Interband polarizability (z) [Å] 0.297

ABC2/2AgClSe2/1/ir-pol-x.png ABC2/2AgClSe2/1/ir-pol-z.png
ABC2/2AgClSe2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 1.92
Phonons only (y) 2.64
Phonons only (z) 0.06
Total (phonons + electrons) (x) 4.32
Total (phonons + electrons) (y) 4.75
Total (phonons + electrons) (z) 0.36

Shift-current Shift-current Shift-current Shift-current
Element Relations
xxx
xyy
xyz xyz=xzy
xzz
yxy yxy=yyx
yxz yxz=yzx
Others 0=yyy=xxz=xyx=xzx=yxx=xxy=yyz=yzy=yzz=zxx=zyy=zyz= zzy=zzz
zxy zxy=zyx
zxz zxz=zzx
Shift-current Shift-current Shift-current Shift-current

Miscellaneous details
Unique ID 2AgClSe2-1
Number of atoms 8
Number of species 3
Formula Ag2Cl2Se4
Reduced formula AgClSe2
Stoichiometry ABC2
Unit cell area [Å2] 43.587
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/ABC2/AgClSe2/Ag2Cl2Se4-55e92c5d7b58
Old uid Ag2Cl2Se4-55e92c5d7b58
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] 3.148
Structure origin original03-18
Band gap [eV] 1.340
gap_dir 1.343
gap_dir_nosoc 1.390
Vacuum level [eV] 2.458
Fermi level [eV] -2.985
minhessianeig -0.000
Miscellaneous details
Dynamically stable Yes
Band gap (HSE06) [eV] 2.421
Direct band gap (HSE06) [eV] 2.423
Valence band maximum wrt. vacuum level (HSE06) [eV] -7.021
Conduction band minimum vs. vacuum (HSE06) [eV] -4.600
Interband polarizability (x) [Å] 2.405
Interband polarizability (y) [Å] 2.110
Interband polarizability (z) [Å] 0.297
Static polarizability (phonons) (x) [Å] 1.917
Static polarizability (phonons + electrons) (x) [Å] 4.322
Static polarizability (phonons) (y) [Å] 2.638
Static polarizability (phonons + electrons) (y) [Å] 4.748
Static polarizability (phonons) (z) [Å] 0.059
Static polarizability (phonons + electrons) (z) [Å] 0.356
Energy [eV] -25.078
Magnetic No
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
Ferroelectric Yes
Spontaneous polarization [pC/m] 358.528
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.237