Structure info
Layer group p-4m2
Layer group number 59
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.392
Heat of formation [eV/atom] 0.199
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 3.279 -0.000 0.000 Yes
2 -0.000 3.279 0.000 Yes
3 0.000 0.000 18.818 No
Lengths [Å] 3.279 3.279 18.818
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 59
Layer group p-4m2
Space group number (bulk in AA-stacking) 115
Space group (bulk in AA-stacking) P-4m2
Point group -42m
Inversion symmetry No
Structure data
Formula Te2Fe
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 10.755
Thickness [Å] 4.007

FeTe2 (1FeTe2-3)
Heat of formation [eV/atom] 0.20
Energy above convex hull [eV/atom] 0.39
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

AB2/1FeTe2/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -4.46

Cij (N/m) xx yy xy
xx 47.32 14.18 -0.08
yy 14.60 47.32 -0.08
xy 0.00 0.00 -5.75
Stiffness tensor eigenvalues
Eigenvalue 0 -5.75 N/m
Eigenvalue 1 32.93 N/m
Eigenvalue 2 61.71 N/m

Total magnetic moment [μB] 3.152
Magnetic anisotropy energy, xz [meV/unit cell] -1.333
Magnetic anisotropy energy, yz [meV/unit cell] -1.333
Heisenberg model
Nearest neighbor exchange coupling [meV] -7.550
Single-ion anisotropy (out-of-plane) [meV] 1.287
Anisotropic exchange (out-of-plane) [meV] -0.037
Maximum value of Sz at magnetic sites 1.500
Number of nearest neighbors 4
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Fe 2.843 0.188
1 Te 0.013 -0.016
2 Te 0.013 -0.016

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.515
DOS BZ

AB2/1FeTe2/3/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Fe 0.43
1 Te -0.21
2 Te -0.21

AB2/1FeTe2/3/rpa-pol-x.png AB2/1FeTe2/3/rpa-pol-z.png
AB2/1FeTe2/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 836.666
Interband polarizability (y) [Å] 836.907
Interband polarizability (z) [Å] 0.567
Plasma frequency (x) [eV Å0.5] 11.478
Plasma frequency (y) [eV Å0.5] 11.559

Miscellaneous details
Unique ID 1FeTe2-3
Number of atoms 3
Number of species 2
Formula Te2Fe
Reduced formula Te2Fe
Stoichiometry AB2
Unit cell area [Å2] 10.755
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/FeTe2/FeTe2-cbe6e1cec124
Old uid FeTe2-cbe6e1cec124
Space group (bulk in AA-stacking) P-4m2
Space group number (bulk in AA-stacking) 115
Point group -42m
Inversion symmetry No
Layer group number 59
Layer group p-4m2
2D Bravais type Square (tp)
Thickness [Å] 4.007
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] 4.306
Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV] -4.515
minhessianeig -4.460
Dynamically stable No
Interband polarizability (x) [Å] 836.666
Interband polarizability (y) [Å] 836.907
Interband polarizability (z) [Å] 0.567
Plasma frequency (x) [eV Å0.5] 11.478
Plasma frequency (y) [eV Å0.5] 11.559
Energy [eV] -14.854
Magnetic Yes
Total magnetic moment [μB] 3.152
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] -1.333
Magnetic anisotropy energy, yz [meV/unit cell] -1.333
Nearest neighbor exchange coupling [meV] -7.550
Anisotropic exchange (out-of-plane) [meV] -0.037
Single-ion anisotropy (out-of-plane) [meV] 1.287
Maximum value of Sz at magnetic sites 1.500
Number of nearest neighbors 4
Energy above convex hull [eV/atom] 0.392
Heat of formation [eV/atom] 0.199