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V2Cr6Re

Alexandria ALEX

Alex-ID: agm005771040 · Space group: R-3 (#148)

Basic Information

Formula
V2Cr6Re
Alex-ID
agm005771040
Elements
3
Sites
9
Space group
R-3 (#148)
Crystal system
trigonal
Volume
111.19
ų
Cell a
4.8275
Å
Cell b
4.8283
Å
Cell c
4.8281
Å
α angle
94.96
°
β angle
85.04
°
γ angle
85.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Cr6Re
V
2.00 · 22.2%
Cr
6.00 · 66.7%
Re
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.0822
eV/atom
Corrected total energy
-89.1658
eV
Raw total energy
-89.1658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

VCr5 V7Re5 Cr

Computed at

2023-07-12 23:18:52.862620

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: agm005771040).

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 agm005771040
data_agm005771040
_cell_length_a     4.82747
_cell_length_b     4.82832
_cell_length_c     4.82808
_cell_angle_alpha  94.96358
_cell_angle_beta   85.03829
_cell_angle_gamma  85.05158
_cell_volume       111.19410
_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 0.66555 0.33443 0.33446 1.00000
  V2 V 0.33445 0.66557 0.66554 1.00000
  Cr1 Cr 0.11345 0.55177 0.22340 1.00000
  Cr2 Cr 0.77656 0.88655 0.55171 1.00000
  Cr3 Cr 0.88655 0.44823 0.77660 1.00000
  Cr4 Cr 0.55171 0.77655 0.11346 1.00000
  Cr5 Cr 0.22344 0.11345 0.44829 1.00000
  Cr6 Cr 0.44829 0.22345 0.88654 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
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