Overview: Pt₂Se₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.432
Heat of formation [eV/atom]	0.071
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	3.946	0.000	0.000	Yes
2	-1.973	3.418	0.000	Yes
3	0.000	0.000	19.222	No

Lengths [Å]	3.946	3.946	19.222
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	72
Layer group	p-3m1
Space group number (bulk in AA-stacking)	164
Space group (bulk in AA-stacking)	P-3m1
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	Pt2Se2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	13.488
Thickness [Å]	4.222

Stability

Convex hull

Pt2Se2 (2PtSe-4)
Heat of formation [eV/atom]	0.07
Energy above convex hull [eV/atom]	0.43

Monolayers from C2DB
PtSe2 (1PtSe2-1)	-0.41 eV/atom
Pt2Se4 (2PtSe2-1)	-0.31 eV/atom
Pt2Se2 (2PtSe-1)	-0.17 eV/atom
Pt2Se6 (2PtSe3-1)	-0.13 eV/atom
Pt2Se2 (2PtSe-2)	-0.10 eV/atom
PtSe2 (1PtSe2-2)	0.04 eV/atom
Pt2Se2 (2PtSe-3)	0.07 eV/atom
Pt2Se2, (2PtSe-4)	0.07 eV/atom
Pt2Se2 (2PtSe-5)	0.12 eV/atom
PtSe2 (1PtSe2-3)	0.13 eV/atom
Se2 (2Se-1)	0.21 eV/atom
Se2 (2Se-2)	0.29 eV/atom

Bulk crystals from OQMD123
PtSe2	-0.40 eV/atom
Pt10Se8	-0.34 eV/atom
Pt	0.00 eV/atom
Se3	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.87

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	45.44	43.06	-0.02
yy	44.35	44.04	0.01
xy	0.02	-0.03	1.95

Stiffness tensor eigenvalues
Eigenvalue 0	1.04 N/m
Eigenvalue 1	1.95 N/m
Eigenvalue 2	88.45 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)	-4.823

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Pt	-0.01
1	Se	0.03
2	Se	0.03
3	Pt	-0.05

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	29.082
Interband polarizability (y) [Å]	29.111
Interband polarizability (z) [Å]	0.721
Plasma frequency (x) [eV Å0.5]	11.320
Plasma frequency (y) [eV Å0.5]	11.323

Miscellaneous

Miscellaneous details
Unique ID	2PtSe-4
Number of atoms	4
Number of species	2
Formula	Pt2Se2
Reduced formula	PtSe
Stoichiometry	AB
Unit cell area [Å2]	13.488
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/PtSe/Pt2Se2-36a8f524fcf6
Old uid	Pt2Se2-36a8f524fcf6
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164
Point group	-3m
Inversion symmetry	Yes
Layer group number	72
Layer group	p-3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	4.222
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]	4.005
Fermi level wrt. vacuum (PBE) [eV]	-4.823
minhessianeig	-0.874
Dynamically stable	No
Interband polarizability (x) [Å]	29.082
Interband polarizability (y) [Å]	29.111
Interband polarizability (z) [Å]	0.721
Plasma frequency (x) [eV Å0.5]	11.320
Plasma frequency (y) [eV Å0.5]	11.323
Energy [eV]	-19.388
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]	0.432
Heat of formation [eV/atom]	0.071