Overview: Te₄Fe₂

Structure info
Layer group	p4/mbm
Layer group number	63
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.467
Heat of formation [eV/atom]	0.274
Dynamically stable	No

Basic properties
Magnetic	Yes
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.669	0.000	0.000	Yes
2	-0.000	6.669	0.000	Yes
3	-0.000	0.000	16.562	No

Lengths [Å]	6.669	6.669	16.562
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	63
Layer group	p4/mbm
Space group number (bulk in AA-stacking)	127
Space group (bulk in AA-stacking)	P4/mbm
Point group	4/mmm
Inversion symmetry	Yes

Structure data
Formula	Te4Fe2
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	44.476
Thickness [Å]	0.017

Stability

Convex hull

Fe2Te4 (2FeTe2-2)
Heat of formation [eV/atom]	0.27
Energy above convex hull [eV/atom]	0.47

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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-1.42

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	56.18	9.42	0.00
yy	9.30	56.01	0.00
xy	0.00	-0.00	49.94

Stiffness tensor eigenvalues
Eigenvalue 0	46.74 N/m
Eigenvalue 1	49.94 N/m
Eigenvalue 2	65.45 N/m

Basic magnetic properties

Total magnetic moment [μB]	5.860
Magnetic anisotropy energy, xz [meV/unit cell]	0.978
Magnetic anisotropy energy, yz [meV/unit cell]	0.969

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Fe	2.544	0.145
1	Fe	2.544	0.145
2	Te	0.043	-0.006
3	Te	0.043	-0.006
4	Te	0.043	-0.006
5	Te	0.043	-0.006

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)	-4.860

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Fe	0.48
1	Fe	0.48
2	Te	-0.23
3	Te	-0.23
4	Te	-0.25
5	Te	-0.25

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	11.209
Interband polarizability (y) [Å]	11.170
Interband polarizability (z) [Å]	0.263
Plasma frequency (x) [eV Å0.5]	5.375
Plasma frequency (y) [eV Å0.5]	5.395

Miscellaneous

Miscellaneous details
Unique ID	2FeTe2-2
Number of atoms	6
Number of species	2
Formula	Te4Fe2
Reduced formula	Te2Fe
Stoichiometry	AB2
Unit cell area [Å2]	44.476
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/FeTe2/Fe2Te4-a7af9b8d6acb
Old uid	Fe2Te4-a7af9b8d6acb
Space group (bulk in AA-stacking)	P4/mbm
Space group number (bulk in AA-stacking)	127
Point group	4/mmm
Inversion symmetry	Yes
Layer group number	63
Layer group	p4/mbm
2D Bravais type	Square (tp)
Thickness [Å]	0.017
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]	2.392
Fermi level wrt. vacuum (PBE) [eV]	-4.860
minhessianeig	-1.417
Dynamically stable	No
Interband polarizability (x) [Å]	11.209
Interband polarizability (y) [Å]	11.170
Interband polarizability (z) [Å]	0.263
Plasma frequency (x) [eV Å0.5]	5.375
Plasma frequency (y) [eV Å0.5]	5.395
Energy [eV]	-29.261
Magnetic	Yes
Total magnetic moment [μB]	5.860
Spin axis	x
Magnetic anisotropy energy, xz [meV/unit cell]	0.978
Magnetic anisotropy energy, yz [meV/unit cell]	0.969
Energy above convex hull [eV/atom]	0.467
Heat of formation [eV/atom]	0.274