Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.517
Heat of formation [eV/atom] 0.372
Dynamically stable Yes
Basic properties
Magnetic Yes
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.988 0.000 0.000 Yes
2 -1.994 3.454 0.000 Yes
3 0.000 0.000 18.772 No
Lengths [Å] 3.988 3.988 18.772
Angles [°] 90.000 90.000 119.999

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 Fe2Te2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 13.774
Thickness [Å] 3.788

Fe2Te2 (2FeTe-5)
Heat of formation [eV/atom] 0.37
Energy above convex hull [eV/atom] 0.52
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

AB/2FeTe/5/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 51.58 32.07 0.02
yy 32.32 51.93 0.03
xy 0.00 -0.01 20.03
Stiffness tensor eigenvalues
Eigenvalue 0 19.56 N/m
Eigenvalue 1 20.03 N/m
Eigenvalue 2 83.95 N/m

Total magnetic moment [μB] 1.140
Magnetic anisotropy energy, xz [meV/unit cell] -0.114
Magnetic anisotropy energy, yz [meV/unit cell] -0.111
Heisenberg model
Nearest neighbor exchange coupling [meV] 18.114
Single-ion anisotropy (out-of-plane) [meV] 0.000
Anisotropic exchange (out-of-plane) [meV] -0.119
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 1
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Fe 0.589 0.063
1 Te -0.036 -0.004
2 Te -0.036 -0.004
3 Fe 0.588 0.063

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.676
DOS BZ

AB/2FeTe/5/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Fe 0.19
1 Te -0.21
2 Te -0.21
3 Fe 0.23

AB/2FeTe/5/rpa-pol-x.png AB/2FeTe/5/rpa-pol-z.png
AB/2FeTe/5/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 27.181
Interband polarizability (y) [Å] 27.335
Interband polarizability (z) [Å] 0.653

Miscellaneous details
Unique ID 2FeTe-5
Number of atoms 4
Number of species 2
Formula Fe2Te2
Reduced formula FeTe
Stoichiometry AB
Unit cell area [Å2] 13.774
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/FeTe/Fe2Te2-18809f787f88
Old uid Fe2Te2-18809f787f88
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] 3.788
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Miscellaneous details
Vacuum level [eV] 3.958
Fermi level wrt. vacuum (PBE) [eV] -4.676
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 27.181
Interband polarizability (y) [Å] 27.335
Interband polarizability (z) [Å] 0.653
Energy [eV] -23.003
Magnetic Yes
Total magnetic moment [μB] 1.140
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] -0.114
Magnetic anisotropy energy, yz [meV/unit cell] -0.111
Nearest neighbor exchange coupling [meV] 18.114
Anisotropic exchange (out-of-plane) [meV] -0.119
Single-ion anisotropy (out-of-plane) [meV] 0.000
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 1
Energy above convex hull [eV/atom] 0.517
Heat of formation [eV/atom] 0.372