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V6Mo5Rh

Alexandria ALEX

Alex-ID: agm006113362 · Space group: Immm (#71)

Basic Information

Formula
V6Mo5Rh
Alex-ID
agm006113362
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
172.56
ų
Cell a
4.3274
Å
Cell b
6.1137
Å
Cell c
7.5211
Å
α angle
113.98
°
β angle
106.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Mo5Rh
Mo
5.00 · 41.7%
Rh
1.00 · 8.3%
V
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2030
eV/atom
Corrected total energy
-118.6545
eV
Raw total energy
-118.6545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

V6Mo5Rh

Computed at

2023-09-11 06:17:01.074140

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: agm006113362).

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 agm006113362
data_agm006113362
_cell_length_a     4.32744
_cell_length_b     6.11371
_cell_length_c     7.52114
_cell_angle_alpha  113.98129
_cell_angle_beta   106.71971
_cell_angle_gamma  89.99933
_cell_volume       172.56048
_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
  Mo1 Mo 0.66377 0.16377 0.32753 1.00000
  Mo2 Mo 0.33262 0.33262 0.66524 1.00000
  Mo3 Mo 0.00000 0.50000 0.00000 1.00000
  Mo4 Mo 0.66738 0.66738 0.33476 1.00000
  Mo5 Mo 0.33623 0.83623 0.67247 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  V1 V 0.83219 0.58013 0.66436 1.00000
  V2 V 0.83217 0.08423 0.66436 1.00000
  V3 V 0.50000 0.74511 1.00000 1.00000
  V4 V 0.50000 0.25489 0.00000 1.00000
  V5 V 0.16783 0.91577 0.33564 1.00000
  V6 V 0.16781 0.41987 0.33564 1.00000
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