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Re2Ru

Alexandria ALEX

Alex-ID: agm017377363 · Space group: Cmcm (#63)

Basic Information

Formula
Re2Ru
Alex-ID
agm017377363
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
87.40
ų
Cell a
7.3219
Å
Cell b
7.3219
Å
Cell c
4.3848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Ru
Re
4.00 · 66.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.0660
eV/atom
Corrected total energy
-68.7404
eV
Raw total energy
-68.7404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
3.6324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

ReRu Re5Ru2

Computed at

2024-11-02 22:46:56.588317

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: agm017377363).

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 agm017377363
data_agm017377363
_cell_length_a     7.32190
_cell_length_b     7.32190
_cell_length_c     4.38484
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.17300
_cell_volume       87.40104
_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 0.10887 0.89113 0.75000 1.00000
  Re2 Re 0.89113 0.10887 0.25000 1.00000
  Re3 Re 0.21999 0.78001 0.25000 1.00000
  Re4 Re 0.78001 0.21999 0.75000 1.00000
  Ru1 Ru 0.55648 0.44352 0.25000 1.00000
  Ru2 Ru 0.44352 0.55648 0.75000 1.00000
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