Overview: Pd₂Te₂

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

Stability
Energy above convex hull [eV/atom]	0.134
Heat of formation [eV/atom]	-0.244
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	4.177	0.000	0.000	Yes
2	-2.089	3.621	0.000	Yes
3	-0.000	0.000	18.856	No

Lengths [Å]	4.177	4.180	18.856
Angles [°]	90.000	90.000	119.979

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]	15.125
Thickness [Å]	3.761

Stability

Convex hull

Pd2Te2 (2PdTe-2)
Heat of formation [eV/atom]	-0.24
Energy above convex hull [eV/atom]	0.13

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]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	23.69	10.52	-0.03
yy	9.46	24.60	-0.00
xy	-0.01	-0.01	14.41

Stiffness tensor eigenvalues
Eigenvalue 0	14.15 N/m
Eigenvalue 1	14.41 N/m
Eigenvalue 2	34.13 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)	-4.485

Fermi surface

Electronic properties

Bader charges

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

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	12.509
Interband polarizability (y) [Å]	12.522
Interband polarizability (z) [Å]	0.506
Plasma frequency (x) [eV Å0.5]	9.330
Plasma frequency (y) [eV Å0.5]	9.374

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	63.5	2
Mode 3	133.5	1
Mode 4	165.9	1
Mode 5	176.4	2
Mode 6	181.9	2
Mode 7	193.7	1

Miscellaneous

Miscellaneous details
Unique ID	2PdTe-2
Number of atoms	4
Number of species	2
Formula	Pd2Te2
Reduced formula	PdTe
Stoichiometry	AB
Unit cell area [Å2]	15.125
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/PdTe/Pd2Te2-51a4897edf43
Old uid	Pd2Te2-51a4897edf43
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]	3.761
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]	3.863
Fermi level wrt. vacuum (PBE) [eV]	-4.485
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	12.509
Interband polarizability (y) [Å]	12.522
Interband polarizability (z) [Å]	0.506
Plasma frequency (x) [eV Å0.5]	9.330
Plasma frequency (y) [eV Å0.5]	9.374
Energy [eV]	-15.026
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]	0.134
Heat of formation [eV/atom]	-0.244