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Cr4Ru5

Alexandria ALEX

Alex-ID: agm005504313 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr4Ru5
Alex-ID
agm005504313
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.07
ų
Cell a
5.9166
Å
Cell b
5.9166
Å
Cell c
5.9166
Å
α angle
95.76
°
β angle
95.76
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Ru5
Cr
4.00 · 44.4%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1519
eV/atom
Formation energy
0.1519
eV/atom
Corrected total energy
-83.5058
eV
Raw total energy
-83.5058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
13.6113
Total magnetisation
-0.0088
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Ru Cr

Computed at

2023-03-19 12:48:47.093162

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: agm005504313).

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 agm005504313
data_agm005504313
_cell_length_a     5.91657
_cell_length_b     5.91657
_cell_length_c     5.91657
_cell_angle_alpha  95.76204
_cell_angle_beta   95.76204
_cell_angle_gamma  143.05432
_cell_volume       118.07353
_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
  Cr1 Cr 0.00000 0.33302 0.33302 1.00000
  Cr2 Cr 0.00000 0.66698 0.66698 1.00000
  Cr3 Cr 0.66698 0.00000 0.66698 1.00000
  Cr4 Cr 0.33302 0.00000 0.33302 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.66814 0.33186 0.00000 1.00000
  Ru3 Ru 0.66814 0.66814 0.33629 1.00000
  Ru4 Ru 0.33186 0.33186 0.66371 1.00000
  Ru5 Ru 0.33186 0.66814 0.00000 1.00000
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