Overview: PdTe₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18
COD id of parent bulk structure	COD 2004955

Stability
Energy above convex hull [eV/atom]	0.086
Heat of formation [eV/atom]	-0.263
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	4.019	-0.000	0.000	Yes
2	-2.009	3.480	0.000	Yes
3	-0.000	0.000	17.743	No

Lengths [Å]	4.019	4.019	17.743
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	PdTe2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	13.986
Thickness [Å]	2.757

Stability

Convex hull

PdTe2 (1PdTe2-1)
Heat of formation [eV/atom]	-0.26
Energy above convex hull [eV/atom]	0.09

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	47.27	11.93	0.11
yy	11.88	47.36	0.12
xy	0.00	0.00	32.87

Stiffness tensor eigenvalues
Eigenvalue 0	32.87 N/m
Eigenvalue 1	35.41 N/m
Eigenvalue 2	59.22 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)	-4.317

Fermi surface

Electronic properties

Born charges

ZPdij	ux	uy	uz
Px	2.30	-0.00	0.01
Py	-0.00	2.30	-0.01
Pz	0.00	-0.00	-0.06

ZTeij	ux	uy	uz
Px	-1.15	0.00	-0.01
Py	0.00	-1.15	0.00
Pz	0.00	0.00	0.03

ZTeij	ux	uy	uz
Px	-1.15	0.00	-0.01
Py	0.00	-1.15	0.00
Pz	-0.00	0.00	0.03

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Pd	-0.22
1	Te	0.11
2	Te	0.11

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	18.785
Interband polarizability (y) [Å]	18.785
Interband polarizability (z) [Å]	0.428
Plasma frequency (x) [eV Å0.5]	0.000
Plasma frequency (y) [eV Å0.5]	0.000

Infrared polarizability

Static polarizability [Å]
Phonons only (x)	0.55
Phonons only (y)	0.55
Phonons only (z)	0.00
Total (phonons + electrons) (x)	19.34
Total (phonons + electrons) (y)	19.33
Total (phonons + electrons) (z)	0.43

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.1	3
Mode 2	119.	2
Mode 3	140.6	1
Mode 4	193.5	2
Mode 5	200.8	1

Miscellaneous

Miscellaneous details
Unique ID	1PdTe2-1
Number of atoms	3
Number of species	2
Formula	PdTe2
Reduced formula	PdTe2
Stoichiometry	AB2
Unit cell area [Å2]	13.986
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/PdTe2/PdTe2-35832d269f3e
Old uid	PdTe2-35832d269f3e
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]	2.757
Structure origin	original03-18
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.551
Vacuum level [eV]	3.680

Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV]	-4.317
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	18.785
Interband polarizability (y) [Å]	18.785
Interband polarizability (z) [Å]	0.428
Static polarizability (phonons) (x) [Å]	0.551
Static polarizability (phonons + electrons) (x) [Å]	19.336
Static polarizability (phonons) (y) [Å]	0.550
Static polarizability (phonons + electrons) (y) [Å]	19.335
Static polarizability (phonons) (z) [Å]	0.000
Static polarizability (phonons + electrons) (z) [Å]	0.428
Plasma frequency (x) [eV Å0.5]	0.000
Plasma frequency (y) [eV Å0.5]	0.000
Energy [eV]	-11.018
COD id of parent bulk structure	COD 2004955
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]	0.086
Heat of formation [eV/atom]	-0.263