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VReRu

Alexandria ALEX

Alex-ID: agm005695620 · Space group: C2/m (#12)

Basic Information

Formula
VReRu
Alex-ID
agm005695620
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
85.13
ų
Cell a
3.0102
Å
Cell b
5.0893
Å
Cell c
6.6765
Å
α angle
61.11
°
β angle
76.97
°
γ angle
72.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VReRu
V
2.00 · 33.3%
Re
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1655
eV/atom
Formation energy
-0.0902
eV/atom
Corrected total energy
-62.2263
eV
Raw total energy
-62.2263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0629
eV
DOS at Fermi level
4.3349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_230_spg8

Decomposition

ReRu3 V3Ru5 VRe

Computed at

2023-06-19 13:00:03.203960

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: agm005695620).

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 agm005695620
data_agm005695620
_cell_length_a     3.01023
_cell_length_b     5.08931
_cell_length_c     6.67650
_cell_angle_alpha  61.10951
_cell_angle_beta   76.97147
_cell_angle_gamma  72.79802
_cell_volume       85.13049
_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
  V1 V 0.19336 0.87247 0.69286 1.00000
  V2 V 0.16623 0.41637 0.20320 1.00000
  Re1 Re 0.52033 0.88994 0.02145 1.00000
  Re2 Re 0.83926 0.39890 0.87462 1.00000
  Ru1 Ru 0.52536 0.35783 0.54349 1.00000
  Ru2 Ru 0.83423 0.93100 0.35257 1.00000
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