Overview: Pt₂Se₆

Structure info
Layer group	p2_1/m11
Layer group number	15
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.180
Heat of formation [eV/atom]	-0.130
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	6.103	-0.000	0.000	Yes
2	0.000	3.716	0.000	Yes
3	0.000	0.000	20.858	No

Lengths [Å]	6.103	3.716	20.858
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	15
Layer group	p2_1/m11
Space group number (bulk in AA-stacking)	11
Space group (bulk in AA-stacking)	P2_1/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Pt2Se6
Stoichiometry	AB3
Number of atoms	8
Unit cell area [Å2]	22.682
Thickness [Å]	5.856

Stability

Convex hull

Pt2Se6 (2PtSe3-1)
Heat of formation [eV/atom]	-0.13
Energy above convex hull [eV/atom]	0.18

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	35.08	12.02	0.01
yy	11.44	88.47	0.02
xy	0.08	0.04	24.12

Stiffness tensor eigenvalues
Eigenvalue 0	24.12 N/m
Eigenvalue 1	32.62 N/m
Eigenvalue 2	90.93 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)	-4.838

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Pt	0.01
1	Pt	0.02
2	Se	0.03
3	Se	0.03
4	Se	0.01
5	Se	-0.01
6	Se	-0.06
7	Se	-0.03

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	14.010
Interband polarizability (y) [Å]	12.602
Interband polarizability (z) [Å]	0.657
Plasma frequency (x) [eV Å0.5]	4.630
Plasma frequency (y) [eV Å0.5]	6.385

Miscellaneous

Miscellaneous details
Unique ID	2PtSe3-1
Number of atoms	8
Number of species	2
Formula	Pt2Se6
Reduced formula	PtSe3
Stoichiometry	AB3
Unit cell area [Å2]	22.682
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB3/PtSe3/Pt2Se6-b97b884bdf98
Old uid	Pt2Se6-b97b884bdf98
Space group (bulk in AA-stacking)	P2_1/m
Space group number (bulk in AA-stacking)	11
Point group	2/m
Inversion symmetry	Yes
Layer group number	15
Layer group	p2_1/m11
2D Bravais type	Rectangular (op)
Thickness [Å]	5.856
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]	4.395
Fermi level wrt. vacuum (PBE) [eV]	-4.838
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	14.010
Interband polarizability (y) [Å]	12.602
Interband polarizability (z) [Å]	0.657
Plasma frequency (x) [eV Å0.5]	4.630
Plasma frequency (y) [eV Å0.5]	6.385
Energy [eV]	-34.643
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]	0.180
Heat of formation [eV/atom]	-0.130