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Ga5FeRu6

Alexandria ALEX

Alex-ID: agm064516649 · Space group: Immm (#71)

Basic Information

Formula
Ga5FeRu6
Alex-ID
agm064516649
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
165.05
ų
Cell a
7.3951
Å
Cell b
7.3951
Å
Cell c
7.3951
Å
α angle
146.45
°
β angle
131.82
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga5FeRu6
Ga
5.00 · 41.7%
Fe
1.00 · 8.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.2565
eV/atom
Corrected total energy
-82.3426
eV
Raw total energy
-82.3426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
10.3614
Total magnetisation
2.6717
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ga3FeRu4 Ru Ga2Ru

Computed at

2025-01-04 04:35:16

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: agm064516649).

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 agm064516649
data_agm064516649
_cell_length_a     7.39514
_cell_length_b     7.39514
_cell_length_c     7.39514
_cell_angle_alpha  146.44878
_cell_angle_beta   131.82367
_cell_angle_gamma  59.98461
_cell_volume       165.04696
_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
  Ga1 Ga 0.66266 0.16266 0.50000 1.00000
  Ga2 Ga 0.83199 0.83199 0.00000 1.00000
  Ga3 Ga 0.00000 0.50000 0.50000 1.00000
  Ga4 Ga 0.16801 0.16801 0.00000 1.00000
  Ga5 Ga 0.33734 0.83734 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.08378 0.33433 0.74945 1.00000
  Ru2 Ru 0.58488 0.33433 0.25055 1.00000
  Ru3 Ru 0.25020 0.00000 0.25020 1.00000
  Ru4 Ru 0.74980 0.00000 0.74980 1.00000
  Ru5 Ru 0.41512 0.66567 0.74945 1.00000
  Ru6 Ru 0.91622 0.66567 0.25055 1.00000
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