Overview: Te₆Fe₂

Structure info
Layer group	p2_1/m11
Layer group number	15
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.215
Heat of formation [eV/atom]	0.070
Dynamically stable	No

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	6.146	-0.000	0.000	Yes
2	0.000	3.488	0.000	Yes
3	0.000	0.000	21.352	No

Lengths [Å]	6.146	3.488	21.352
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	Te6Fe2
Stoichiometry	AB3
Number of atoms	8
Unit cell area [Å2]	21.438
Thickness [Å]	6.338

Stability

Convex hull

Fe2Te6 (2FeTe3-2)
Heat of formation [eV/atom]	0.07
Energy above convex hull [eV/atom]	0.22

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]

-0.78

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	73.86	13.13	0.04
yy	11.79	83.52	0.02
xy	-0.00	-0.00	5.41

Stiffness tensor eigenvalues
Eigenvalue 0	5.41 N/m
Eigenvalue 1	65.34 N/m
Eigenvalue 2	92.03 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)	-4.665

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Fe	0.21
1	Fe	0.21
2	Te	-0.03
3	Te	-0.03
4	Te	-0.10
5	Te	-0.10
6	Te	-0.07
7	Te	-0.08

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	282.553
Interband polarizability (y) [Å]	64.593
Interband polarizability (z) [Å]	0.787
Plasma frequency (x) [eV Å0.5]	3.850
Plasma frequency (y) [eV Å0.5]	8.928

Miscellaneous

Miscellaneous details
Unique ID	2FeTe3-2
Number of atoms	8
Number of species	2
Formula	Te6Fe2
Reduced formula	Te3Fe
Stoichiometry	AB3
Unit cell area [Å2]	21.438
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB3/FeTe3/Fe2Te6-71c01b5ce715
Old uid	Fe2Te6-71c01b5ce715
Space group (bulk in AA-stacking)	P2_1/m
Space group number (bulk in AA-stacking)	11
Point group	2/m
Inversion symmetry	Yes
Layer group number	15
Layer group	p2_1/m11
2D Bravais type	Rectangular (op)
Thickness [Å]	6.338
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]	5.318
Fermi level wrt. vacuum (PBE) [eV]	-4.665
minhessianeig	-0.776
Dynamically stable	No
Interband polarizability (x) [Å]	282.553
Interband polarizability (y) [Å]	64.593
Interband polarizability (z) [Å]	0.787
Plasma frequency (x) [eV Å0.5]	3.850
Plasma frequency (y) [eV Å0.5]	8.928
Energy [eV]	-36.751
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]	0.215
Heat of formation [eV/atom]	0.070