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Structure info
Layer group p1
Layer group number 1
Structure origin Lyngby22_CDVAE
Stability
Energy above convex hull [eV/atom] 0.098
Heat of formation [eV/atom] -0.916
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.564 -0.211 0.000 Yes
2 -1.837 4.708 0.000 Yes
3 0.000 -0.000 21.826 No
Lengths [Å] 3.571 5.053 21.826
Angles [°] 90.000 90.000 114.713

Symmetries
2D Bravais type Oblique (mp)
Layer group number 1
Layer group p1
Space group number (bulk in AA-stacking) 1
Space group (bulk in AA-stacking) P1
Point group 1
Inversion symmetry No
Structure data
Formula BrIPtZrS2
Stoichiometry ABCDE2
Number of atoms 6
Unit cell area [Å2] 16.391
Thickness [Å] 6.826

BrIPtZrS2 (1BrIPtZrS2-1)
Heat of formation [eV/atom] -0.92
Energy above convex hull [eV/atom] 0.10
Monolayers from C2DB
Br2S2Zr2 (2BrSZr-1) -1.59 eV/atom
ZrS2 (1ZrS2-1) -1.59 eV/atom
IBr3S4Zr4 (1IBr3S4Zr4-1) -1.54 eV/atom
Zr2S4 (2ZrS2-1) -1.52 eV/atom
Br4S4Zr4 (4BrSZr-1) -1.45 eV/atom
SBr2Zr2 (1SBr2Zr2-1) -1.42 eV/atom
Zr2S4 (2ZrS2-2) -1.40 eV/atom
Br2Zr2S3 (1Br2Zr2S3-1) -1.40 eV/atom
ZrS2 (1ZrS2-2) -1.40 eV/atom
I2S2Zr2 (2ISZr-1) -1.38 eV/atom
BrIS2Zr2 (1BrIS2Zr2-1) -1.38 eV/atom
Zr2Br6 (2ZrBr3-1) -1.36 eV/atom
Zr2Br4 (2ZrBr2-1) -1.34 eV/atom
ZrBr2 (1ZrBr2-1) -1.34 eV/atom
Zr2Br6 (2ZrBr3-2) -1.33 eV/atom
ZrS2 (1ZrS2-3) -1.28 eV/atom
IZr2S3 (1IZr2S3-1) -1.27 eV/atom
Zr2S6 (2ZrS3-1) -1.25 eV/atom
I4S4Zr4 (4ISZr-1) -1.24 eV/atom
S2Zr3 (1S2Zr3-1) -1.24 eV/atom
Zr2Br4S4 (2ZrBr2S2-1) -1.24 eV/atom
ZrBr2 (1ZrBr2-2) -1.23 eV/atom
S2Zr2 (2SZr-1) -1.15 eV/atom
Br2I2Zr2 (2BrIZr-1) -1.10 eV/atom
BrIZr (1BrIZr-1) -1.09 eV/atom
Br2Zr2 (2BrZr-1) -1.04 eV/atom
S2Zr2 (2SZr-2) -1.03 eV/atom
Zr2I4S4 (2ZrI2S2-1) -1.00 eV/atom
BrIZr (1BrIZr-2) -0.98 eV/atom
Br2Zr2 (2BrZr-2) -0.97 eV/atom
S2Zr2 (2SZr-3) -0.96 eV/atom
SI2Zr2 (1SI2Zr2-1) -0.94 eV/atom
S2Zr2 (2SZr-4) -0.93 eV/atom
BrIPtZrS2, (1BrIPtZrS2-1) -0.92 eV/atom
S2Zr2 (2SZr-5) -0.91 eV/atom
Zr2I4 (2ZrI2-1) -0.91 eV/atom
Zr2I6 (2ZrI3-1) -0.90 eV/atom
Br16Zr18 (2Br8Zr9-1) -0.88 eV/atom
ZrI2 (1ZrI2-1) -0.88 eV/atom
ZrBr2 (1ZrBr2-3) -0.88 eV/atom
Zr2I6 (2ZrI3-2) -0.86 eV/atom
Br12Zr13 (1Br12Zr13-1) -0.81 eV/atom
ZrI2 (1ZrI2-2) -0.77 eV/atom
PtZrI2S2 (1PtZrI2S2-1) -0.71 eV/atom
Zr2S10 (2ZrS5-1) -0.70 eV/atom
Br2Zr2 (2BrZr-3) -0.58 eV/atom
I2Zr2 (2IZr-1) -0.54 eV/atom
ZrI2 (1ZrI2-3) -0.42 eV/atom
PtS2 (1PtS2-1) -0.39 eV/atom
I2Zr2 (2IZr-2) -0.39 eV/atom
Pt2S4 (2PtS2-1) -0.34 eV/atom
Br2Zr2 (2BrZr-4) -0.34 eV/atom
Br2Pt2S2 (2BrPtS-1) -0.33 eV/atom
Br2I2Pt4S4 (2BrIPt2S2-1) -0.28 eV/atom
Pt4Br8 (4PtBr2-1) -0.27 eV/atom
Pt2Br4 (2PtBr2-1) -0.25 eV/atom
Br2Pt2 (2BrPt-1) -0.23 eV/atom
Pt2Br6 (2PtBr3-1) -0.22 eV/atom
I2Pt2S2 (2IPtS-1) -0.21 eV/atom
BrIPt (1BrIPt-1t) -0.17 eV/atom
Pt4I8 (4PtI2-1) -0.17 eV/atom
Pt2S2 (2PtS-1) -0.15 eV/atom
Pt2S2 (2PtS-2) -0.13 eV/atom
Pt2I4 (2PtI2-1) -0.13 eV/atom
I2Pt2 (2IPt-1) -0.10 eV/atom
I2Zr2 (2IZr-3) -0.09 eV/atom
Pt2I6 (2PtI3-1) -0.09 eV/atom
Pt2S2 (2PtS-3) -0.07 eV/atom
Pt2S8 (2PtS4-1) -0.05 eV/atom
Pt2S8 (2PtS4-2) -0.02 eV/atom
PtBr2 (1PtBr2-1) 0.02 eV/atom
Pt2S2 (2PtS-4) 0.03 eV/atom
Pt2S2 (2PtS-5) 0.03 eV/atom
Pt2Br6 (2PtBr3-2) 0.06 eV/atom
Pt2S2 (2PtS-6) 0.08 eV/atom
PtI2 (1PtI2-1) 0.10 eV/atom
Pt2I6 (2PtI3-2) 0.14 eV/atom
PtBr2 (1PtBr2-2) 0.14 eV/atom
I2Pt2 (2IPt-2) 0.15 eV/atom
PtI2 (1PtI2-2) 0.15 eV/atom
PtS2 (1PtS2-2) 0.20 eV/atom
PtS2 (1PtS2-3) 0.20 eV/atom
Br2Pt2 (2BrPt-2) 0.28 eV/atom
PtBr2 (1PtBr2-3) 0.31 eV/atom
I2Pt2 (2IPt-3) 0.32 eV/atom
PtI2 (1PtI2-3) 0.34 eV/atom
I2Pt2 (2IPt-4) 0.36 eV/atom
Br2Pt2 (2BrPt-3) 0.39 eV/atom
S2 (2S-1) 0.45 eV/atom
S2 (2S-2) 0.62 eV/atom
Bulk crystals from OQMD123
S2Zr -1.58 eV/atom
Br6Zr2 -1.44 eV/atom
SZr -1.41 eV/atom
S6Zr2 -1.25 eV/atom
S4Zr6 -1.22 eV/atom
Pt2Zr2 -1.12 eV/atom
Pt3Zr -1.05 eV/atom
Br2Zr2 -1.02 eV/atom
I12Zr4 -0.99 eV/atom
I16Zr4 -0.93 eV/atom
I8Zr4 -0.91 eV/atom
Pt6Zr10 -0.84 eV/atom
Pt2S2 -0.46 eV/atom
PtS2 -0.38 eV/atom
Br36Pt12 -0.26 eV/atom
I8Pt4 -0.16 eV/atom
I12Pt4 -0.15 eV/atom
I32Pt8 -0.13 eV/atom
Br2I2 -0.08 eV/atom
Br4S4 -0.06 eV/atom
Br4 0.00 eV/atom
I4 0.00 eV/atom
Pt 0.00 eV/atom
S48 0.00 eV/atom
Zr2 0.00 eV/atom

ABCDE2/1BrIPtZrS2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 60.37 29.60 0.47
yy 29.99 93.24 15.06
xy 0.29 14.39 43.01
Stiffness tensor eigenvalues
Eigenvalue 0 34.58 N/m
Eigenvalue 1 48.82 N/m
Eigenvalue 2 113.22 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.095
DOS BZ

ABCDE2/1BrIPtZrS2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 2.00
1 I -0.07
2 S -0.81
3 Pt 0.09
4 S -0.65
5 Br -0.56

ABCDE2/1BrIPtZrS2/1/rpa-pol-x.png ABCDE2/1BrIPtZrS2/1/rpa-pol-z.png
ABCDE2/1BrIPtZrS2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 17.781
Interband polarizability (y) [Å] 15.650
Interband polarizability (z) [Å] 0.624
Plasma frequency (x) [eV Å0.5] 6.258
Plasma frequency (y) [eV Å0.5] 8.959

Miscellaneous details
Unique ID 1BrIPtZrS2-1
Number of atoms 6
Number of species 5
Formula BrIPtZrS2
Reduced formula BrIPtZrS2
Stoichiometry ABCDE2
Unit cell area [Å2] 16.391
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABCDE2/BrIPtZrS2/BrIPtZrS2-3f4ab9367497
Old uid BrIPtZrS2-73fb4fe13e7e
Space group (bulk in AA-stacking) P1
Space group number (bulk in AA-stacking) 1
Point group 1
Inversion symmetry No
Layer group number 1
Layer group p1
2D Bravais type Oblique (mp)
Thickness [Å] 6.826
Structure origin Lyngby22_CDVAE
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 4.508
Fermi level wrt. vacuum (PBE) [eV] -5.095
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 17.781
Interband polarizability (y) [Å] 15.650
Interband polarizability (z) [Å] 0.624
Plasma frequency (x) [eV Å0.5] 6.258
Plasma frequency (y) [eV Å0.5] 8.959
Energy [eV] -30.472
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] 0.098
Heat of formation [eV/atom] -0.916