Navigation

HEAS Data Platform · Materials Science Database

Fe3Ru2

Alexandria ALEX

Alex-ID: agm005408566 · Space group: R-3m (#166)

Basic Information

Formula
Fe3Ru2
Alex-ID
agm005408566
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
63.66
ų
Cell a
10.7239
Å
Cell b
10.7239
Å
Cell c
10.7239
Å
α angle
14.09
°
β angle
14.09
°
γ angle
14.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Ru2
Fe
3.00 · 60.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
0.1840
eV/atom
Corrected total energy
-43.0198
eV
Raw total energy
-43.0198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4150
Total magnetisation
6.8224
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Ru Fe

Computed at

2023-03-17 15:34:15.435318

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: agm005408566).

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 agm005408566
data_agm005408566
_cell_length_a     10.72392
_cell_length_b     10.72392
_cell_length_c     10.72392
_cell_angle_alpha  14.09487
_cell_angle_beta   14.09487
_cell_angle_gamma  14.09487
_cell_volume       63.66101
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.80091 0.80091 0.80091 1.00000
  Fe3 Fe 0.19909 0.19909 0.19909 1.00000
  Ru1 Ru 0.59943 0.59943 0.59943 1.00000
  Ru2 Ru 0.40057 0.40057 0.40057 1.00000
Get direct link