Navigation

HEAS Data Platform · Materials Science Database

Fe8Ni2Ge

Alexandria ALEX

Alex-ID: agm003524092 · Space group: C2/m (#12)

Basic Information

Formula
Fe8Ni2Ge
Alex-ID
agm003524092
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.91
ų
Cell a
4.3602
Å
Cell b
6.3191
Å
Cell c
6.3191
Å
α angle
58.30
°
β angle
78.05
°
γ angle
78.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe8Ni2Ge
Fe
8.00 · 72.7%
Ni
2.00 · 18.2%
Ge
1.00 · 9.1%

Energy & Stability

Energy above hull
0.4113
eV/atom
Formation energy
0.3275
eV/atom
Corrected total energy
-80.2844
eV
Raw total energy
-80.2844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
10.4690
Total magnetisation
20.9894
μB

Additional Information

Prototype ID

AB2C8_288_spg12

Decomposition

Ni3Ge Fe5Ge Fe

Computed at

2022-03-15 05:33:12.470467

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003524092).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003524092
data_agm003524092
_cell_length_a     4.36017
_cell_length_b     6.31912
_cell_length_c     6.31912
_cell_angle_alpha  58.29752
_cell_angle_beta   78.05303
_cell_angle_gamma  78.05303
_cell_volume       143.90741
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Fe1 Fe 0.21835 0.37947 0.74986 1.00000
  Fe2 Fe 0.78165 0.25014 0.62053 1.00000
  Fe3 Fe 0.07933 0.76891 0.76891 1.00000
  Fe4 Fe 0.92067 0.23109 0.23109 1.00000
  Fe5 Fe 0.21835 0.74986 0.37947 1.00000
  Fe6 Fe 0.78165 0.62053 0.25014 1.00000
  Fe7 Fe 0.66239 0.64835 0.64835 1.00000
  Fe8 Fe 0.33761 0.35165 0.35165 1.00000
  Ni1 Ni 0.51673 0.87767 0.87767 1.00000
  Ni2 Ni 0.48327 0.12233 0.12233 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
Get direct link