Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.146
Heat of formation [eV/atom] -0.047
Dynamically stable No
Basic properties
Magnetic Yes
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.622 0.000 0.000 Yes
2 -1.811 3.137 0.000 Yes
3 -0.000 -0.000 18.008 No
Lengths [Å] 3.622 3.622 18.008
Angles [°] 90.000 90.000 120.000

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 Te2Fe
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 11.362
Thickness [Å] 3.062

FeTe2 (1FeTe2-1)
Heat of formation [eV/atom] -0.05
Energy above convex hull [eV/atom] 0.15
Monolayers from C2DB
Fe2Te4 (2FeTe2-1) -0.10 eV/atom
Fe3Te6 (3FeTe2-1) -0.10 eV/atom
Fe2Te2 (2FeTe-1) -0.06 eV/atom
FeTe2, (1FeTe2-1) -0.05 eV/atom
FeTe2 (1FeTe2-2) -0.03 eV/atom
Fe2Te2 (2FeTe-2) -0.01 eV/atom
Fe2Te2 (2FeTe-3) 0.02 eV/atom
Fe2Te6 (2FeTe3-1) 0.02 eV/atom
Fe3Te4 (1Fe3Te4-1) 0.04 eV/atom
Fe2Te6 (2FeTe3-2) 0.07 eV/atom
Te2 (2Te-1) 0.16 eV/atom
FeTe2 (1FeTe2-3) 0.20 eV/atom
Fe2Te4 (2FeTe2-2) 0.27 eV/atom
Te2 (2Te-2) 0.29 eV/atom
Fe2Te2 (2FeTe-4) 0.37 eV/atom
Fe2Te2 (2FeTe-5) 0.37 eV/atom
Bulk crystals from OQMD123
Fe2Te4 -0.19 eV/atom
Fe 0.00 eV/atom
Te3 0.00 eV/atom

AB2/1FeTe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.46

Cij (N/m) xx yy xy
xx 20.71 42.83 0.48
yy 40.49 19.98 -0.11
xy 0.00 0.00 -20.97
Stiffness tensor eigenvalues
Eigenvalue 0 -21.30 N/m
Eigenvalue 1 -20.97 N/m
Eigenvalue 2 61.99 N/m

Total magnetic moment [μB] 1.522
Magnetic anisotropy energy, xz [meV/unit cell] -0.531
Magnetic anisotropy energy, yz [meV/unit cell] -0.529
Heisenberg model
Nearest neighbor exchange coupling [meV] 3.069
Single-ion anisotropy (out-of-plane) [meV] 0.133
Anisotropic exchange (out-of-plane) [meV] 0.315
Maximum value of Sz at magnetic sites 1.000
Number of nearest neighbors 6
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Fe 1.561 0.183
1 Te -0.021 -0.009
2 Te -0.021 -0.009

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.613
DOS BZ

AB2/1FeTe2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Fe 0.31
1 Te -0.16
2 Te -0.16

AB2/1FeTe2/1/rpa-pol-x.png AB2/1FeTe2/1/rpa-pol-z.png
AB2/1FeTe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 29.323
Interband polarizability (y) [Å] 29.323
Interband polarizability (z) [Å] 0.506
Plasma frequency (x) [eV Å0.5] 5.845
Plasma frequency (y) [eV Å0.5] 5.845

Miscellaneous details
Unique ID 1FeTe2-1
Number of atoms 3
Number of species 2
Formula Te2Fe
Reduced formula Te2Fe
Stoichiometry AB2
Unit cell area [Å2] 11.362
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/FeTe2/FeTe2-55863d5a82d9
Old uid FeTe2-55863d5a82d9
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] 3.062
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 4.215
Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV] -4.613
minhessianeig -1.456
Dynamically stable No
Interband polarizability (x) [Å] 29.323
Interband polarizability (y) [Å] 29.323
Interband polarizability (z) [Å] 0.506
Plasma frequency (x) [eV Å0.5] 5.845
Plasma frequency (y) [eV Å0.5] 5.845
Energy [eV] -15.593
Magnetic Yes
Total magnetic moment [μB] 1.522
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] -0.531
Magnetic anisotropy energy, yz [meV/unit cell] -0.529
Nearest neighbor exchange coupling [meV] 3.069
Anisotropic exchange (out-of-plane) [meV] 0.315
Single-ion anisotropy (out-of-plane) [meV] 0.133
Maximum value of Sz at magnetic sites 1.000
Number of nearest neighbors 6
Energy above convex hull [eV/atom] 0.146
Heat of formation [eV/atom] -0.047