Navigation

HEAS Data Platform · Materials Science Database

Fe8Ru

Alexandria ALEX

Alex-ID: agm005500752 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe8Ru
Alex-ID
agm005500752
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
101.64
ų
Cell a
5.6328
Å
Cell b
5.6328
Å
Cell c
5.6328
Å
α angle
95.73
°
β angle
95.73
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe8Ru
Fe
8.00 · 88.9%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
0.1227
eV/atom
Corrected total energy
-75.8733
eV
Raw total energy
-75.8733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
12.2438
Total magnetisation
-1.0432
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Ru Fe

Computed at

2023-03-19 13:13:44.810062

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: agm005500752).

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 agm005500752
data_agm005500752
_cell_length_a     5.63279
_cell_length_b     5.63279
_cell_length_c     5.63279
_cell_angle_alpha  95.72590
_cell_angle_beta   95.72590
_cell_angle_gamma  143.17413
_cell_volume       101.63736
_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 0.66378 0.00000 0.66378 1.00000
  Fe2 Fe 0.33622 0.00000 0.33622 1.00000
  Fe3 Fe 0.00000 0.66378 0.66378 1.00000
  Fe4 Fe 0.66970 0.66970 0.33940 1.00000
  Fe5 Fe 0.33030 0.66970 0.00000 1.00000
  Fe6 Fe 0.00000 0.33622 0.33622 1.00000
  Fe7 Fe 0.66970 0.33030 0.00000 1.00000
  Fe8 Fe 0.33030 0.33030 0.66060 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Get direct link