Overview: PdTe₂

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

Stability
Energy above convex hull [eV/atom]	0.227
Heat of formation [eV/atom]	-0.122
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	4.037	-0.000	0.000	Yes
2	-2.018	3.496	0.000	Yes
3	0.000	0.000	17.835	No

Lengths [Å]	4.037	4.037	17.835
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	PdTe2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	14.113
Thickness [Å]	2.870

Stability

Convex hull

PdTe2 (1PdTe2-2)
Heat of formation [eV/atom]	-0.12
Energy above convex hull [eV/atom]	0.23

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	25.16	8.04	-0.02
yy	7.47	25.04	-0.02
xy	0.00	0.00	15.32

Stiffness tensor eigenvalues
Eigenvalue 0	15.32 N/m
Eigenvalue 1	17.35 N/m
Eigenvalue 2	32.85 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)	-3.781

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Pd	-0.23
1	Te	0.13
2	Te	0.10

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	20.730
Interband polarizability (y) [Å]	20.730
Interband polarizability (z) [Å]	0.505
Plasma frequency (x) [eV Å0.5]	5.414
Plasma frequency (y) [eV Å0.5]	5.414

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	91.	2
Mode 3	133.2	1
Mode 4	153.6	2
Mode 5	169.1	1

Miscellaneous

Miscellaneous details
Unique ID	1PdTe2-2
Number of atoms	3
Number of species	2
Formula	PdTe2
Reduced formula	PdTe2
Stoichiometry	AB2
Unit cell area [Å2]	14.113
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/PdTe2/PdTe2-b7f6b66abcde
Old uid	PdTe2-b7f6b66abcde
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]	2.870
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]	3.488
Fermi level wrt. vacuum (PBE) [eV]	-3.781
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	20.730
Interband polarizability (y) [Å]	20.730
Interband polarizability (z) [Å]	0.505
Plasma frequency (x) [eV Å0.5]	5.414
Plasma frequency (y) [eV Å0.5]	5.414
Energy [eV]	-10.596
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]	0.227
Heat of formation [eV/atom]	-0.122