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FeRu

Alexandria ALEX

Alex-ID: agm004444153 · Space group: I-43m (#217)

Basic Information

Formula
FeRu
Alex-ID
agm004444153
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
353.39
ų
Cell a
7.0700
Å
Cell b
7.0700
Å
Cell c
7.0700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeRu
Fe
8.00 · 50.0%
Ru
8.00 · 50.0%

Energy & Stability

Energy above hull
1.5204
eV/atom
Formation energy
1.5204
eV/atom
Corrected total energy
-117.5812
eV
Raw total energy
-117.5812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4047
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

Ru Fe

Computed at

2022-05-30 03:52:41.015278

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: agm004444153).

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 agm004444153
data_agm004444153
_cell_length_a     7.06997
_cell_length_b     7.06997
_cell_length_c     7.06997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.38863
_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 0.16686 0.16686 0.16686 1.00000
  Fe2 Fe 0.16686 0.83314 0.83314 1.00000
  Fe3 Fe 0.83314 0.16686 0.83314 1.00000
  Fe4 Fe 0.83314 0.83314 0.16686 1.00000
  Fe5 Fe 0.66686 0.66686 0.66686 1.00000
  Fe6 Fe 0.66686 0.33314 0.33314 1.00000
  Fe7 Fe 0.33314 0.66686 0.33314 1.00000
  Fe8 Fe 0.33314 0.33314 0.66686 1.00000
  Ru1 Ru 0.34646 0.34646 0.34646 1.00000
  Ru2 Ru 0.34646 0.65354 0.65354 1.00000
  Ru3 Ru 0.65354 0.34646 0.65354 1.00000
  Ru4 Ru 0.65354 0.65354 0.34646 1.00000
  Ru5 Ru 0.84646 0.84646 0.84646 1.00000
  Ru6 Ru 0.84646 0.15354 0.15354 1.00000
  Ru7 Ru 0.15354 0.84646 0.15354 1.00000
  Ru8 Ru 0.15354 0.15354 0.84646 1.00000
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