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V7Re3Mo2

Alexandria ALEX

Alex-ID: agm005628985 · Space group: Cmmm (#65)

Basic Information

Formula
V7Re3Mo2
Alex-ID
agm005628985
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
186.16
ų
Cell a
4.2157
Å
Cell b
4.2498
Å
Cell c
10.6057
Å
α angle
101.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V7Re3Mo2
V
7.00 · 58.3%
Re
3.00 · 25.0%
Mo
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4868
eV/atom
Formation energy
0.2054
eV/atom
Corrected total energy
-120.3720
eV
Raw total energy
-120.3720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
12.8907
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B3C7_107_spg65

Decomposition

V4ReMo3 V2Re V5Re3

Computed at

2023-06-13 17:23:53.615942

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: agm005628985).

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 agm005628985
data_agm005628985
_cell_length_a     4.21568
_cell_length_b     4.24977
_cell_length_c     10.60573
_cell_angle_alpha  101.55758
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.15641
_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 0.00000 0.42806 0.85612 1.00000
  V2 V 0.00000 0.71418 0.42836 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
  V4 V 0.00000 0.57194 0.14388 1.00000
  V5 V 0.50000 0.07325 0.14650 1.00000
  V6 V 0.50000 0.92675 0.85350 1.00000
  V7 V 0.00000 0.28582 0.57164 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.64648 0.29296 1.00000
  Re3 Re 0.50000 0.35352 0.70704 1.00000
  Mo1 Mo 0.00000 0.85254 0.70508 1.00000
  Mo2 Mo 0.00000 0.14746 0.29492 1.00000
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