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Re4Os2Ru3

Alexandria ALEX

Alex-ID: agm005686120 · Space group: P-1 (#2)

Basic Information

Formula
Re4Os2Ru3
Alex-ID
agm005686120
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
259.76
ų
Cell a
4.7814
Å
Cell b
8.5187
Å
Cell c
7.0444
Å
α angle
71.55
°
β angle
90.00
°
γ angle
73.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re4Os2Ru3
Re
8.00 · 44.4%
Os
4.00 · 22.2%
Ru
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.0665
eV/atom
Corrected total energy
-201.3562
eV
Raw total energy
-201.3562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
11.5731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_842_spg2

Decomposition

Re2OsRu ReOs ReRu3

Computed at

2023-06-28 02:42:14.217663

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: agm005686120).

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 agm005686120
data_agm005686120
_cell_length_a     4.78140
_cell_length_b     8.51867
_cell_length_c     7.04443
_cell_angle_alpha  71.54523
_cell_angle_beta   89.99983
_cell_angle_gamma  73.54990
_cell_volume       259.76117
_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 0.55080 0.05931 0.79871 1.00000
  Re2 Re 0.00119 0.16350 0.92277 1.00000
  Re3 Re 0.44920 0.94069 0.20129 1.00000
  Re4 Re 0.99881 0.83650 0.07723 1.00000
  Re5 Re 0.22043 0.72446 0.46859 1.00000
  Re6 Re 0.33766 0.49583 0.25344 1.00000
  Re7 Re 0.77957 0.27554 0.53141 1.00000
  Re8 Re 0.66234 0.50417 0.74656 1.00000
  Os1 Os 0.66825 0.83279 0.58478 1.00000
  Os2 Os 0.88763 0.39051 0.13721 1.00000
  Os3 Os 0.33175 0.16721 0.41522 1.00000
  Os4 Os 0.11237 0.60949 0.86279 1.00000
  Ru1 Ru 0.11449 0.94142 0.69533 1.00000
  Ru2 Ru 0.44515 0.27938 0.02548 1.00000
  Ru3 Ru 0.88551 0.05858 0.30467 1.00000
  Ru4 Ru 0.55485 0.72062 0.97452 1.00000
  Ru5 Ru 0.22415 0.38969 0.63929 1.00000
  Ru6 Ru 0.77585 0.61031 0.36071 1.00000
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