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V5Rh

Alexandria ALEX

Alex-ID: agm040607845 · Space group: C2/m (#12)

Basic Information

Formula
V5Rh
Alex-ID
agm040607845
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.22
ų
Cell a
6.6764
Å
Cell b
6.6764
Å
Cell c
7.3623
Å
α angle
56.91
°
β angle
123.09
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5Rh
V
10.00 · 83.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.2358
eV/atom
Corrected total energy
-108.7183
eV
Raw total energy
-108.7183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
8.4129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1791_spg12

Decomposition

V5Rh

Computed at

2024-12-24 00:36:03

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: agm040607845).

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 agm040607845
data_agm040607845
_cell_length_a     6.67639
_cell_length_b     6.67639
_cell_length_c     7.36232
_cell_angle_alpha  56.90804
_cell_angle_beta   123.09196
_cell_angle_gamma  143.07493
_cell_volume       161.21771
_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 0.50000 0.50000 0.50000 1.00000
  V2 V 0.57836 0.42164 0.24098 1.00000
  V3 V 0.66496 0.33504 0.99664 1.00000
  V4 V 0.33504 0.66496 0.00336 1.00000
  V5 V 0.42164 0.57836 0.75902 1.00000
  V6 V 0.08537 0.91463 0.75653 1.00000
  V7 V 0.74947 0.25053 0.75410 1.00000
  V8 V 0.25053 0.74947 0.24590 1.00000
  V9 V 0.91463 0.08537 0.24347 1.00000
  V10 V 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.16721 0.83279 0.50048 1.00000
  Rh2 Rh 0.83279 0.16721 0.49952 1.00000
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