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Cr3Re5Ru

Alexandria ALEX

Alex-ID: agm072390855 · Space group: Fmm2 (#42)

Basic Information

Formula
Cr3Re5Ru
Alex-ID
agm072390855
Elements
3
Sites
9
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
125.11
ų
Cell a
7.6473
Å
Cell b
6.7702
Å
Cell c
4.8355
Å
α angle
80.56
°
β angle
60.85
°
γ angle
38.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Re5Ru
Cr
3.00 · 33.3%
Re
5.00 · 55.6%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
0.0319
eV/atom
Corrected total energy
-100.0990
eV
Raw total energy
-100.0990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1459_spg1

Decomposition

ReRu Re5Ru2 Cr7Re6

Computed at

2024-09-24 04:02:23.060708

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: agm072390855).

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 agm072390855
data_agm072390855
_cell_length_a     7.64732
_cell_length_b     6.77019
_cell_length_c     4.83547
_cell_angle_alpha  80.56273
_cell_angle_beta   60.84672
_cell_angle_gamma  38.59054
_cell_volume       125.10841
_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 0.38332 0.38332 0.61668 1.00000
  Cr2 Cr 0.38324 0.38324 0.11676 1.00000
  Cr3 Cr 0.88324 0.88324 0.61676 1.00000
  Re1 Re 0.99526 0.99526 0.00474 1.00000
  Re2 Re 0.40712 0.71482 0.28518 1.00000
  Re3 Re 0.35949 0.05403 0.94597 1.00000
  Re4 Re 0.71482 0.40712 0.59288 1.00000
  Re5 Re 0.05403 0.35949 0.64051 1.00000
  Ru1 Ru 0.77487 0.77487 0.22513 1.00000
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