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V5(Re2Mo)2

Alexandria ALEX

Alex-ID: agm005673639 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
V5(Re2Mo)2
Alex-ID
agm005673639
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
325.44
ų
Cell a
3.0220
Å
Cell b
6.7381
Å
Cell c
15.9824
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5(Re2Mo)2
V
10.00 · 45.5%
Re
8.00 · 36.4%
Mo
4.00 · 18.2%

Energy & Stability

Energy above hull
0.3213
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-233.7280
eV
Raw total energy
-233.7279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.0965
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B4C5_118_spg55

Decomposition

V6Re5Mo VMo6

Computed at

2023-06-22 18:12:52.901280

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: agm005673639).

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 agm005673639
data_agm005673639
_cell_length_a     3.02197
_cell_length_b     6.73814
_cell_length_c     15.98239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.44077
_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 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.29685 0.17048 1.00000
  V4 V 0.00000 0.70315 0.82952 1.00000
  V5 V 0.00000 0.79685 0.32952 1.00000
  V6 V 0.00000 0.20315 0.67048 1.00000
  V7 V 0.00000 0.39677 0.41506 1.00000
  V8 V 0.00000 0.60323 0.58494 1.00000
  V9 V 0.00000 0.89677 0.08494 1.00000
  V10 V 0.00000 0.10323 0.91506 1.00000
  Re1 Re 0.50000 0.30276 0.54321 1.00000
  Re2 Re 0.50000 0.69724 0.45679 1.00000
  Re3 Re 0.50000 0.80276 0.95679 1.00000
  Re4 Re 0.50000 0.19724 0.04321 1.00000
  Re5 Re 0.50000 0.40358 0.87214 1.00000
  Re6 Re 0.50000 0.59642 0.12786 1.00000
  Re7 Re 0.50000 0.90358 0.62786 1.00000
  Re8 Re 0.50000 0.09642 0.37214 1.00000
  Mo1 Mo 0.50000 0.49529 0.28414 1.00000
  Mo2 Mo 0.50000 0.50471 0.71586 1.00000
  Mo3 Mo 0.50000 0.99529 0.21586 1.00000
  Mo4 Mo 0.50000 0.00471 0.78414 1.00000
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