Overview: Pd₂Te₆

Structure info
Layer group	p2_1/m11
Layer group number	15
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.111
Heat of formation [eV/atom]	-0.151
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.748	-0.000	0.000	Yes
2	-0.000	4.002	0.000	Yes
3	-0.000	0.000	22.403	No

Lengths [Å]	5.748	4.002	22.403
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	Pd2Te6
Stoichiometry	AB3
Number of atoms	8
Unit cell area [Å2]	23.001
Thickness [Å]	7.047

Stability

Convex hull

Pd2Te6 (2PdTe3-1)
Heat of formation [eV/atom]	-0.15
Energy above convex hull [eV/atom]	0.11

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

Miscellaneous

Miscellaneous details
Unique ID	2PdTe3-1
Number of atoms	8
Number of species	2
Formula	Pd2Te6
Reduced formula	PdTe3
Stoichiometry	AB3
Unit cell area [Å2]	23.001
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/PdTe3/Pd2Te6-00381ec46297
Old uid	Pd2Te6-8d6322ace40b
Space group (bulk in AA-stacking)	P2_1/m
Space group number (bulk in AA-stacking)	11

Miscellaneous details
Point group	2/m
Inversion symmetry	Yes
Layer group number	15
Layer group	p2_1/m11
2D Bravais type	Rectangular (op)
Thickness [Å]	7.047
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-28.075
Energy above convex hull [eV/atom]	0.111
Heat of formation [eV/atom]	-0.151