Structure info
Layer group p-6m2
Layer group number 78
Structure origin adhoc_material
Stability
Energy above convex hull [eV/atom] 0.021
Heat of formation [eV/atom] -0.127
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 4.056 0.000 0.000 Yes
2 -2.028 3.513 0.000 Yes
3 0.000 0.000 20.222 No
Lengths [Å] 4.056 4.056 20.222
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula Te2Fe3Ge
Stoichiometry AB2C3
Number of atoms 6
Unit cell area [Å2] 14.248
Thickness [Å] 5.151

GeTe2Fe3 (1GeTe2Fe3-1)
Heat of formation [eV/atom] -0.13
Energy above convex hull [eV/atom] 0.02
Monolayers from C2DB
GeTe2Fe3, (1GeTe2Fe3-1) -0.13 eV/atom
Fe2Te4 (2FeTe2-1) -0.10 eV/atom
Fe3Te6 (3FeTe2-1) -0.10 eV/atom
GeTe2Fe4 (1GeTe2Fe4-1) -0.08 eV/atom
GeTe2Fe5 (1GeTe2Fe5-1) -0.07 eV/atom
Fe2Te2 (2FeTe-1) -0.06 eV/atom
FeTe2 (1FeTe2-1) -0.05 eV/atom
Ge2Te2 (2GeTe-1) -0.04 eV/atom
FeTe2 (1FeTe2-2) -0.03 eV/atom
Fe2Te2 (2FeTe-2) -0.01 eV/atom
GeTe (1GeTe-1) -0.01 eV/atom
Ge2Te2 (2GeTe-2) -0.00 eV/atom
Fe2Te2 (2FeTe-3) 0.02 eV/atom
Fe2Te6 (2FeTe3-1) 0.02 eV/atom
Fe3Te4 (1Fe3Te4-1) 0.04 eV/atom
GeTe2 (1GeTe2-1) 0.07 eV/atom
Fe2Te6 (2FeTe3-2) 0.07 eV/atom
GeTe2 (1GeTe2-2) 0.08 eV/atom
Ge2Te4 (2GeTe2-1) 0.14 eV/atom
Te2 (2Te-1) 0.16 eV/atom
GeTe2 (1GeTe2-3) 0.20 eV/atom
FeTe2 (1FeTe2-3) 0.20 eV/atom
Ge2Te4 (2GeTe2-2) 0.27 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
Ge2Te2 (2GeTe-3) 0.38 eV/atom
Ge2 (2Ge-1) 0.48 eV/atom
Ge2 (2Ge-2) 0.49 eV/atom
Bulk crystals from OQMD123
Fe2Te4 -0.19 eV/atom
Fe3Ge3 -0.12 eV/atom
GeTe -0.09 eV/atom
Fe3Ge -0.09 eV/atom
Fe 0.00 eV/atom
Ge2 0.00 eV/atom
Te3 0.00 eV/atom

AB2C3/1GeTe2Fe3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 120.15 70.24 -0.02
yy 70.20 120.14 -0.03
xy -0.00 -0.00 50.93
Stiffness tensor eigenvalues
Eigenvalue 0 49.93 N/m
Eigenvalue 1 50.93 N/m
Eigenvalue 2 190.36 N/m

Total magnetic moment [μB] 6.284
Magnetic anisotropy energy, xz [meV/unit cell] -5.591
Magnetic anisotropy energy, yz [meV/unit cell] -5.567
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Te -0.041 -0.046
1 Te -0.041 -0.046
2 Ge -0.059 0.007
3 Fe 2.499 0.088
4 Fe 2.498 0.088
5 Fe 1.472 0.047
Half-metal gap (PBE) [eV] 0.000
Direct Half-metal gap (PBE) [eV] 0.000

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.149
DOS BZ

AB2C3/1GeTe2Fe3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Te -0.29
1 Te -0.29
2 Ge -0.05
3 Fe 0.36
4 Fe 0.33
5 Fe -0.06

AB2C3/1GeTe2Fe3/1/rpa-pol-x.png AB2C3/1GeTe2Fe3/1/rpa-pol-z.png
AB2C3/1GeTe2Fe3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 26.054
Interband polarizability (y) [Å] 26.041
Interband polarizability (z) [Å] 0.904
Plasma frequency (x) [eV Å0.5] 6.981
Plasma frequency (y) [eV Å0.5] 7.004

Miscellaneous details
Unique ID 1GeTe2Fe3-1
Number of atoms 6
Number of species 3
Formula Te2Fe3Ge
Reduced formula Te2Fe3Ge
Stoichiometry AB2C3
Unit cell area [Å2] 14.248
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/adhoc_materials/Fe3GeTe2
Old uid GeTe2Fe3-38cc35ba8ee5
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 5.151
Structure origin adhoc_material
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
Miscellaneous details
gap_dir_nosoc 0.000
Vacuum level [eV] 4.867
Fermi level wrt. vacuum (PBE) [eV] -4.149
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 26.054
Interband polarizability (y) [Å] 26.041
Interband polarizability (z) [Å] 0.904
Plasma frequency (x) [eV Å0.5] 6.981
Plasma frequency (y) [eV Å0.5] 7.004
Energy [eV] -38.810
Magnetic Yes
Total magnetic moment [μB] 6.284
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] -5.591
Magnetic anisotropy energy, yz [meV/unit cell] -5.567
Half-metal gap (PBE) [eV] 0.000
Direct Half-metal gap (PBE) [eV] 0.000
Energy above convex hull [eV/atom] 0.021
Heat of formation [eV/atom] -0.127