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ReRu2

Alexandria ALEX

Alex-ID: agm005540656 · Space group: C2/c (#15)

Basic Information

Formula
ReRu2
Alex-ID
agm005540656
Elements
2
Sites
6
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
85.29
ų
Cell a
4.7631
Å
Cell b
4.7631
Å
Cell c
5.1444
Å
α angle
89.85
°
β angle
117.61
°
γ angle
120.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReRu2
Re
2.00 · 33.3%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.0512
eV/atom
Corrected total energy
-62.3066
eV
Raw total energy
-62.3066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
5.0071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2698_spg15

Decomposition

ReRu ReRu3

Computed at

2023-05-28 13:47:38.173340

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: agm005540656).

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 agm005540656
data_agm005540656
_cell_length_a     4.76309
_cell_length_b     4.76309
_cell_length_c     5.14440
_cell_angle_alpha  89.84646
_cell_angle_beta   117.60597
_cell_angle_gamma  120.15953
_cell_volume       85.29472
_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 0.66771 0.91771 0.75000 1.00000
  Re2 Re 0.33229 0.08229 0.25000 1.00000
  Ru1 Ru 0.00382 0.58550 0.75441 1.00000
  Ru2 Ru 0.99618 0.41450 0.24559 1.00000
  Ru3 Ru 0.33110 0.24942 0.74559 1.00000
  Ru4 Ru 0.66890 0.75058 0.25441 1.00000
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