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V3Ru2Rh

Alexandria ALEX

Alex-ID: agm014989145 · Space group: Cm (#8)

Basic Information

Formula
V3Ru2Rh
Alex-ID
agm014989145
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
165.26
ų
Cell a
7.1674
Å
Cell b
7.1674
Å
Cell c
6.7921
Å
α angle
61.67
°
β angle
118.33
°
γ angle
146.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Ru2Rh
V
6.00 · 50.0%
Ru
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.2967
eV/atom
Corrected total energy
-110.0788
eV
Raw total energy
-110.0788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
9.6819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4637_spg74

Decomposition

V5Ru3 V3Ru5 VRh3

Computed at

2025-04-14 14:46:42

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: agm014989145).

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 agm014989145
data_agm014989145
_cell_length_a     7.16738
_cell_length_b     7.16738
_cell_length_c     6.79215
_cell_angle_alpha  61.66607
_cell_angle_beta   118.33393
_cell_angle_gamma  146.96834
_cell_volume       165.25802
_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 0.86069 0.13931 0.86734 1.00000
  V2 V 0.16612 0.83388 0.67526 1.00000
  V3 V 0.47844 0.52156 0.47147 1.00000
  V4 V 0.17178 0.82822 0.16632 1.00000
  V5 V 0.52964 0.47036 0.02255 1.00000
  V6 V 0.81084 0.18916 0.30300 1.00000
  Ru1 Ru 0.33838 0.66162 0.05872 1.00000
  Ru2 Ru 0.99752 0.00248 0.72085 1.00000
  Ru3 Ru 0.66818 0.33182 0.88150 1.00000
  Ru4 Ru 0.00600 0.99400 0.27214 1.00000
  Rh1 Rh 0.67205 0.32795 0.45459 1.00000
  Rh2 Rh 0.33533 0.66467 0.60627 1.00000
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