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U6Re2Ru

Alexandria ALEX

Alex-ID: agm005692984 · Space group: C2/m (#12)

Basic Information

Formula
U6Re2Ru
Alex-ID
agm005692984
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.32
ų
Cell a
5.4960
Å
Cell b
6.1347
Å
Cell c
6.4043
Å
α angle
118.61
°
β angle
100.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6Re2Ru
U
6.00 · 66.7%
Re
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4037
eV/atom
Formation energy
0.2794
eV/atom
Corrected total energy
-99.3867
eV
Raw total energy
-99.3867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
21.4627
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C6_664_spg12

Decomposition

U2Ru U2Re

Computed at

2023-07-09 10:08:45.804152

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: agm005692984).

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 agm005692984
data_agm005692984
_cell_length_a     5.49603
_cell_length_b     6.13471
_cell_length_c     6.40432
_cell_angle_alpha  118.61244
_cell_angle_beta   100.64285
_cell_angle_gamma  89.99920
_cell_volume       185.31999
_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
  U1 U 0.71585 0.78896 0.16180 1.00000
  U2 U 0.67693 0.80273 0.60547 1.00000
  U3 U 0.71586 0.37287 0.16182 1.00000
  U4 U 0.28415 0.21104 0.83820 1.00000
  U5 U 0.32307 0.19727 0.39453 1.00000
  U6 U 0.28414 0.62713 0.83818 1.00000
  Re1 Re 0.23702 0.67847 0.35692 1.00000
  Re2 Re 0.76298 0.32153 0.64308 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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