Overview: PtSe₂

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.452
Heat of formation [eV/atom]	0.038
Dynamically stable	Yes

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	3.646	0.000	0.000	Yes
2	-1.823	3.158	0.000	Yes
3	-0.000	0.000	17.966	No

Lengths [Å]	3.646	3.646	17.966
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	78
Layer group	p-6m2
Space group number (bulk in AA-stacking)	187
Space group (bulk in AA-stacking)	P-6m2
Point group	-6m2
Inversion symmetry	No

Structure data
Formula	PtSe2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	11.515
Thickness [Å]	2.932

Stability

Convex hull

PtSe2 (1PtSe2-2)
Heat of formation [eV/atom]	0.04
Energy above convex hull [eV/atom]	0.45

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]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	44.15	12.32	-0.09
yy	12.33	43.90	-0.09
xy	0.00	0.00	30.94

Stiffness tensor eigenvalues
Eigenvalue 0	30.94 N/m
Eigenvalue 1	31.70 N/m
Eigenvalue 2	56.35 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)	-4.616

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Pt	0.02
1	Se	-0.01
2	Se	-0.01

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	13.401
Interband polarizability (y) [Å]	13.401
Interband polarizability (z) [Å]	2.152
Plasma frequency (x) [eV Å0.5]	8.119
Plasma frequency (y) [eV Å0.5]	8.119

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	110.2	2
Mode 3	126.2	2
Mode 4	138.1	1
Mode 5	202.9	1

Miscellaneous

Miscellaneous details
Unique ID	1PtSe2-2
Number of atoms	3
Number of species	2
Formula	PtSe2
Reduced formula	PtSe2
Stoichiometry	AB2
Unit cell area [Å2]	11.515
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/PtSe2/PtSe2-9b6eb7a4e1bf
Old uid	PtSe2-9b6eb7a4e1bf
Space group (bulk in AA-stacking)	P-6m2
Space group number (bulk in AA-stacking)	187
Point group	-6m2
Inversion symmetry	No
Layer group number	78
Layer group	p-6m2
2D Bravais type	Hexagonal (hp)
Thickness [Å]	2.932
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]	3.794
Fermi level wrt. vacuum (PBE) [eV]	-4.616
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	13.401
Interband polarizability (y) [Å]	13.401
Interband polarizability (z) [Å]	2.152
Plasma frequency (x) [eV Å0.5]	8.119
Plasma frequency (y) [eV Å0.5]	8.119
Energy [eV]	-13.205
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]	0.452
Heat of formation [eV/atom]	0.038