Overview: Br₂Pt₂S₂

Structure info
Layer group	pmmn
Layer group number	46
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.017
Heat of formation [eV/atom]	-0.332
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.249	0.000	0.000	Yes
2	0.000	3.543	0.000	Yes
3	-0.000	0.000	21.342	No

Lengths [Å]	5.249	3.543	21.342
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	46
Layer group	pmmn
Space group number (bulk in AA-stacking)	59
Space group (bulk in AA-stacking)	Pmmn
Point group	mmm
Inversion symmetry	Yes

Structure data
Formula	Br2Pt2S2
Stoichiometry	ABC
Number of atoms	6
Unit cell area [Å2]	18.596
Thickness [Å]	5.510

Stability

Convex hull

Br2Pt2S2 (2BrPtS-1)
Heat of formation [eV/atom]	-0.33
Energy above convex hull [eV/atom]	0.02

Monolayers from C2DB
PtS2 (1PtS2-1)	-0.39 eV/atom
Pt2S4 (2PtS2-1)	-0.34 eV/atom
Br2Pt2S2, (2BrPtS-1)	-0.33 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
Pt2S2 (2PtS-1)	-0.15 eV/atom
Pt2S2 (2PtS-2)	-0.13 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
PtBr2 (1PtBr2-2)	0.14 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
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
Pt2S2	-0.46 eV/atom
PtS2	-0.38 eV/atom
Br36Pt12	-0.26 eV/atom
Br4S4	-0.06 eV/atom
Br4	0.00 eV/atom
Pt	0.00 eV/atom
S48	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-1.28

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	59.26	14.37	0.00
yy	14.55	79.63	0.00
xy	0.00	0.00	25.75

Stiffness tensor eigenvalues
Eigenvalue 0	25.75 N/m
Eigenvalue 1	51.76 N/m
Eigenvalue 2	87.13 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-4.692

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Pt	0.39
1	Pt	0.39
2	S	-0.16
3	S	-0.16
4	Br	-0.23
5	Br	-0.23

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	4.884
Interband polarizability (y) [Å]	5.567
Interband polarizability (z) [Å]	0.648
Plasma frequency (x) [eV Å0.5]	1.434
Plasma frequency (y) [eV Å0.5]	13.742

Miscellaneous

Miscellaneous details
Unique ID	2BrPtS-1
Number of atoms	6
Number of species	3
Formula	Br2Pt2S2
Reduced formula	BrPtS
Stoichiometry	ABC
Unit cell area [Å2]	18.596
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC/BrPtS/Br2Pt2S2-558eb4508dfa
Old uid	Br2Pt2S2-558eb4508dfa
Space group (bulk in AA-stacking)	Pmmn
Space group number (bulk in AA-stacking)	59
Point group	mmm
Inversion symmetry	Yes
Layer group number	46
Layer group	pmmn
2D Bravais type	Rectangular (op)
Thickness [Å]	5.510
Structure origin	original03-18
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	3.599
Fermi level wrt. vacuum (PBE) [eV]	-4.692
minhessianeig	-1.276
Dynamically stable	No
Interband polarizability (x) [Å]	4.884
Interband polarizability (y) [Å]	5.567
Interband polarizability (z) [Å]	0.648
Plasma frequency (x) [eV Å0.5]	1.434
Plasma frequency (y) [eV Å0.5]	13.742
Energy [eV]	-26.024
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]	0.017
Heat of formation [eV/atom]	-0.332