Overview: Pd₂Te₂

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

Stability
Energy above convex hull [eV/atom]	0.427
Heat of formation [eV/atom]	0.049
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	3.976	0.000	0.000	Yes
2	-1.988	3.443	0.000	Yes
3	0.000	0.000	20.060	No

Lengths [Å]	3.976	3.976	20.060
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	Pd2Te2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	13.690
Thickness [Å]	5.060

Stability

Convex hull

Pd2Te2 (2PdTe-5)
Heat of formation [eV/atom]	0.05
Energy above convex hull [eV/atom]	0.43

Monolayers from C2DB
PdTe2 (1PdTe2-1)	-0.26 eV/atom
Pd2Te4 (2PdTe2-1)	-0.26 eV/atom
Pd2Te2 (2PdTe-1)	-0.25 eV/atom
Pd2Te2 (2PdTe-2)	-0.24 eV/atom
Pd2Te2 (2PdTe-3)	-0.17 eV/atom
Pd2Te6 (2PdTe3-1)	-0.15 eV/atom
PdTe2 (1PdTe2-2)	-0.12 eV/atom
Pd2Te6 (2PdTe3-2)	-0.12 eV/atom
PdTe2 (1PdTe2-3)	-0.04 eV/atom
Pd2Te2 (2PdTe-4)	0.04 eV/atom
Pd2Te2, (2PdTe-5)	0.05 eV/atom
Te2 (2Te-1)	0.16 eV/atom
Te2 (2Te-2)	0.29 eV/atom

Bulk crystals from OQMD123
Pd2Te2	-0.38 eV/atom
Pd6Te4	-0.36 eV/atom
PdTe2	-0.35 eV/atom
Pd20Te7	-0.31 eV/atom
Pd26Te6	-0.24 eV/atom
Pd	0.00 eV/atom
Te3	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.72

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	15.12	26.55	-0.02
yy	26.29	15.83	-0.00
xy	-0.03	-0.05	-10.25

Stiffness tensor eigenvalues
Eigenvalue 0	-10.95 N/m
Eigenvalue 1	-10.25 N/m
Eigenvalue 2	41.89 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)	-4.806

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Pd	-0.20
1	Te	0.21
2	Te	0.21
3	Pd	-0.22

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	36.217
Interband polarizability (y) [Å]	36.607
Interband polarizability (z) [Å]	0.614
Plasma frequency (x) [eV Å0.5]	9.160
Plasma frequency (y) [eV Å0.5]	9.174

Miscellaneous

Miscellaneous details
Unique ID	2PdTe-5
Number of atoms	4
Number of species	2
Formula	Pd2Te2
Reduced formula	PdTe
Stoichiometry	AB
Unit cell area [Å2]	13.690
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/PdTe/Pd2Te2-1f089fda988a
Old uid	Pd2Te2-1f089fda988a
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]	5.060
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]	4.125
Fermi level wrt. vacuum (PBE) [eV]	-4.806
minhessianeig	-0.723
Dynamically stable	No
Interband polarizability (x) [Å]	36.217
Interband polarizability (y) [Å]	36.607
Interband polarizability (z) [Å]	0.614
Plasma frequency (x) [eV Å0.5]	9.160
Plasma frequency (y) [eV Å0.5]	9.174
Energy [eV]	-13.852
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]	0.427
Heat of formation [eV/atom]	0.049