Structure info
Layer group p3m1
Layer group number 69
Structure origin adhoc_material
Stability
Energy above convex hull [eV/atom] 0.051
Heat of formation [eV/atom] -0.067
Dynamically stable Yes
Basic properties
Magnetic Yes
Band gap [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.010 -0.000 0.000 Yes
2 -2.005 3.473 0.000 Yes
3 -0.000 0.000 18.690 No
Lengths [Å] 4.010 4.010 18.690
Angles [°] 90.000 90.000 120.002

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 69
Layer group p3m1
Space group number (bulk in AA-stacking) 156
Space group (bulk in AA-stacking) P3m1
Point group 3m
Inversion symmetry No
Structure data
Formula GeTe2Fe5
Stoichiometry AB2C5
Number of atoms 8
Unit cell area [Å2] 13.925
Thickness [Å] 6.709

GeTe2Fe5 (1GeTe2Fe5-1)
Heat of formation [eV/atom] -0.07
Energy above convex hull [eV/atom] 0.05
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

AB2C5/1GeTe2Fe5/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 153.19 61.44 -0.16
yy 61.72 153.59 -0.17
xy 0.00 -0.00 91.03
Stiffness tensor eigenvalues
Eigenvalue 0 91.03 N/m
Eigenvalue 1 91.81 N/m
Eigenvalue 2 214.97 N/m

Property Value
Total magnetic moment [μB] 8.260
Magnetic anisotropy energy, xz [meV/unit cell] 0.047
Magnetic anisotropy energy, yz [meV/unit cell] 0.081
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Fe -0.003 -0.012
1 Fe 1.498 0.054
2 Fe 2.082 0.074
3 Fe 2.335 0.063
4 Fe 2.597 0.095
5 Ge -0.032 0.003
6 Te -0.081 -0.018
7 Te 0.010 -0.003
Property Value
Half-metal gap (PBE) [eV] 0.000
halfmetal_gap_dir 0.000

DOS BZ

AB2C5/1GeTe2Fe5/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Fe -0.06
1 Fe -0.07
2 Fe 0.13
3 Fe 0.19
4 Fe 0.39
5 Ge -0.08
6 Te -0.29
7 Te -0.22

AB2C5/1GeTe2Fe5/1/rpa-pol-x.png AB2C5/1GeTe2Fe5/1/rpa-pol-z.png
AB2C5/1GeTe2Fe5/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 82.992
Interband polarizability (y) [Å] 83.368
Interband polarizability (z) [Å] 1.055
Plasma frequency (x) [eV Å0.5] 5.193
Plasma frequency (y) [eV Å0.5] 5.196

Miscellaneous details
Unique ID 1GeTe2Fe5-1
Number of atoms 8
Number of species 3
Formula GeTe2Fe5
Reduced formula GeTe2Fe5
Stoichiometry AB2C5
Unit cell area [Å2] 13.925
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/adhoc_materials/Fe5GeTe2
Old uid GeTe2Fe5-7ee2024770c6
Space group (bulk in AA-stacking) P3m1
Space group number (bulk in AA-stacking) 156
Point group 3m
Inversion symmetry No
Layer group number 69
Layer group p3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 6.709
Structure origin adhoc_material
Band gap [eV] 0.000
gap_dir 0.000
Miscellaneous details
gap_dir_nosoc 0.000
Vacuum level [eV] 6.694
Fermi level [eV] 2.332
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 82.992
Interband polarizability (y) [Å] 83.368
Interband polarizability (z) [Å] 1.055
Plasma frequency (x) [eV Å0.5] 5.193
Plasma frequency (y) [eV Å0.5] 5.196
Energy [eV] -56.673
Magnetic Yes
Total magnetic moment [μB] 8.260
Spin axis y
Magnetic anisotropy energy, xz [meV/unit cell] 0.047
Magnetic anisotropy energy, yz [meV/unit cell] 0.081
Half-metal gap (PBE) [eV] 0.000
halfmetal_gap_dir 0.000
Energy above convex hull [eV/atom] 0.051
Heat of formation [eV/atom] -0.067