Overview: Te₄Fe₃

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.207
Heat of formation [eV/atom]	0.042
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.833	-0.000	0.000	Yes
2	-1.917	3.320	0.000	Yes
3	0.000	0.000	38.427	No

Lengths [Å]	3.833	3.833	38.427
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	Te4Fe3
Stoichiometry	A3B4
Number of atoms	7
Unit cell area [Å2]	12.726
Thickness [Å]	8.037

Stability

Convex hull

Fe3Te4 (1Fe3Te4-1)
Heat of formation [eV/atom]	0.04
Energy above convex hull [eV/atom]	0.21

Monolayers from C2DB
Te4Fe2 (2FeTe2-1)	-0.10 eV/atom
Te6Fe3 (3FeTe2-1)	-0.10 eV/atom
Te2Fe2 (2FeTe-1)	-0.06 eV/atom
Te2Fe (1FeTe2-1)	-0.05 eV/atom
Te2Fe (1FeTe2-2)	-0.03 eV/atom
Te2Fe2 (2FeTe-2)	-0.01 eV/atom
Te2Fe2 (2FeTe-3)	0.02 eV/atom
Te6Fe2 (2FeTe3-1)	0.02 eV/atom
Te4Fe3, (1Fe3Te4-1)	0.04 eV/atom
Te6Fe2 (2FeTe3-2)	0.07 eV/atom
Te2 (2Te-1)	0.16 eV/atom
Te2Fe (1FeTe2-3)	0.20 eV/atom
Te4Fe2 (2FeTe2-2)	0.27 eV/atom
Te2 (2Te-2)	0.29 eV/atom
Te2Fe2 (2FeTe-4)	0.37 eV/atom
Te2Fe2 (2FeTe-5)	0.37 eV/atom

Bulk crystals from OQMD123
Te4Fe2	-0.19 eV/atom
Fe	0.00 eV/atom
Te3	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	1Fe3Te4-1
Number of atoms	7
Number of species	2
Formula	Te4Fe3
Reduced formula	Te4Fe3
Stoichiometry	A3B4
Unit cell area [Å2]	12.726
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/A3B4/Fe3Te4/Fe3Te4-3da3a2770257
Old uid	Fe3Te4-31f629f3ac2a
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164

Miscellaneous details
Point group	-3m
Inversion symmetry	Yes
Layer group number	72
Layer group	p-3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	8.037
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-39.652
Energy above convex hull [eV/atom]	0.207
Heat of formation [eV/atom]	0.042