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Re4Os3Ru2

Alexandria ALEX

Alex-ID: agm005686136 · Space group: P-1 (#2)

Basic Information

Formula
Re4Os3Ru2
Alex-ID
agm005686136
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
260.51
ų
Cell a
4.7901
Å
Cell b
8.5161
Å
Cell c
7.0477
Å
α angle
71.63
°
β angle
90.04
°
γ angle
73.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re4Os3Ru2
Re
8.00 · 44.4%
Os
6.00 · 33.3%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.0767
eV/atom
Corrected total energy
-205.4471
eV
Raw total energy
-205.4471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
10.4081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_842_spg2

Decomposition

Re2OsRu ReOs ReRu3

Computed at

2023-06-28 02:34:51.545100

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: agm005686136).

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 agm005686136
data_agm005686136
_cell_length_a     4.79014
_cell_length_b     8.51605
_cell_length_c     7.04773
_cell_angle_alpha  71.62612
_cell_angle_beta   90.04308
_cell_angle_gamma  73.62599
_cell_volume       260.50550
_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
  Re1 Re 0.55763 0.05457 0.80671 1.00000
  Re2 Re 0.99932 0.16961 0.91250 1.00000
  Re3 Re 0.44237 0.94543 0.19329 1.00000
  Re4 Re 0.00068 0.83039 0.08750 1.00000
  Re5 Re 0.67186 0.82915 0.58818 1.00000
  Re6 Re 0.88726 0.39150 0.13621 1.00000
  Re7 Re 0.32814 0.17085 0.41182 1.00000
  Re8 Re 0.11274 0.60850 0.86379 1.00000
  Os1 Os 0.10881 0.94671 0.69169 1.00000
  Os2 Os 0.44521 0.27652 0.02935 1.00000
  Os3 Os 0.89119 0.05329 0.30831 1.00000
  Os4 Os 0.55479 0.72348 0.97065 1.00000
  Os5 Os 0.22067 0.38823 0.63914 1.00000
  Os6 Os 0.77933 0.61177 0.36086 1.00000
  Ru1 Ru 0.22012 0.72249 0.47082 1.00000
  Ru2 Ru 0.33196 0.49936 0.25344 1.00000
  Ru3 Ru 0.77988 0.27751 0.52918 1.00000
  Ru4 Ru 0.66804 0.50064 0.74656 1.00000
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