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V(ReMo3)2

Alexandria ALEX

Alex-ID: agm005691036 · Space group: C2/m (#12)

Basic Information

Formula
V(ReMo3)2
Alex-ID
agm005691036
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.49
ų
Cell a
3.0877
Å
Cell b
6.8776
Å
Cell c
7.5359
Å
α angle
62.85
°
β angle
85.73
°
γ angle
80.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(ReMo3)2
V
1.00 · 11.1%
Re
2.00 · 22.2%
Mo
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
0.1144
eV/atom
Corrected total energy
-97.9722
eV
Raw total energy
-97.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

ReMo3 VRe Mo

Computed at

2023-07-10 13:40:13.603231

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: agm005691036).

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 agm005691036
data_agm005691036
_cell_length_a     3.08771
_cell_length_b     6.87756
_cell_length_c     7.53587
_cell_angle_alpha  62.85000
_cell_angle_beta   85.73114
_cell_angle_gamma  80.61176
_cell_volume       140.49059
_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 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.84153 0.31694 1.00000
  Re2 Re 0.50000 0.15847 0.68306 1.00000
  Mo1 Mo 0.17117 0.83450 0.67091 1.00000
  Mo2 Mo 0.82883 0.16550 0.32909 1.00000
  Mo3 Mo 0.33396 0.33205 1.00000 1.00000
  Mo4 Mo 0.17117 0.50541 0.32909 1.00000
  Mo5 Mo 0.82883 0.49459 0.67091 1.00000
  Mo6 Mo 0.66604 0.66795 0.00000 1.00000
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