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V5Si3Rh

Alexandria ALEX

Alex-ID: agm003563147 · Space group: C2/m (#12)

Basic Information

Formula
V5Si3Rh
Alex-ID
agm003563147
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.71
ų
Cell a
6.4587
Å
Cell b
6.4587
Å
Cell c
7.5883
Å
α angle
79.98
°
β angle
79.98
°
γ angle
64.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5Si3Rh
V
10.00 · 55.6%
Si
6.00 · 33.3%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.7378
eV/atom
Formation energy
0.1514
eV/atom
Corrected total energy
-135.7018
eV
Raw total energy
-135.7018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
17.4812
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB3C5_248_spg12

Decomposition

Si2Rh3 V5Si3 V3Rh

Computed at

2022-03-25 06:45:54.110379

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: agm003563147).

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 agm003563147
data_agm003563147
_cell_length_a     6.45866
_cell_length_b     6.45866
_cell_length_c     7.58827
_cell_angle_alpha  79.97509
_cell_angle_beta   79.97509
_cell_angle_gamma  64.11623
_cell_volume       278.71240
_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 0.92945 0.35735 0.29407 1.00000
  V2 V 0.33463 0.66537 0.00000 1.00000
  V3 V 0.73676 0.73676 0.07731 1.00000
  V4 V 0.51435 0.51435 0.31969 1.00000
  V5 V 0.48565 0.48565 0.68031 1.00000
  V6 V 0.26324 0.26324 0.92269 1.00000
  V7 V 0.35735 0.92945 0.29407 1.00000
  V8 V 0.66537 0.33463 0.00000 1.00000
  V9 V 0.07055 0.64265 0.70593 1.00000
  V10 V 0.64265 0.07055 0.70593 1.00000
  Si1 Si 0.67549 0.67549 0.79556 1.00000
  Si2 Si 0.69505 0.69505 0.47405 1.00000
  Si3 Si 0.00000 0.00000 0.00000 1.00000
  Si4 Si 0.00000 0.00000 0.50000 1.00000
  Si5 Si 0.32451 0.32451 0.20444 1.00000
  Si6 Si 0.30495 0.30495 0.52595 1.00000
  Rh1 Rh 0.11271 0.11271 0.71188 1.00000
  Rh2 Rh 0.88729 0.88729 0.28812 1.00000
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