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V(NiRh2)2

Alexandria ALEX

Alex-ID: agm006002018 · Space group: P-1 (#2)

Basic Information

Formula
V(NiRh2)2
Alex-ID
agm006002018
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
187.70
ų
Cell a
4.7987
Å
Cell b
8.2432
Å
Cell c
9.2977
Å
α angle
137.87
°
β angle
73.87
°
γ angle
126.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(NiRh2)2
V
2.00 · 14.3%
Ni
4.00 · 28.6%
Rh
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
-0.0534
eV/atom
Corrected total energy
-100.9315
eV
Raw total energy
-100.9315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
20.4184
Total magnetisation
0.0613
μB

Additional Information

Prototype ID

AB2C4_1432_spg1

Decomposition

VRh5 VRh3 Ni

Computed at

2023-10-19 21:45:42

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: agm006002018).

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 agm006002018
data_agm006002018
_cell_length_a     4.79865
_cell_length_b     8.24325
_cell_length_c     9.29770
_cell_angle_alpha  137.87197
_cell_angle_beta   73.87355
_cell_angle_gamma  126.82746
_cell_volume       187.70485
_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 0.29543 0.88496 0.50911 1.00000
  V2 V 0.02751 0.86813 0.99345 1.00000
  Ni1 Ni 0.38488 0.38820 0.82708 1.00000
  Ni2 Ni 0.66256 0.37590 0.25010 1.00000
  Ni3 Ni 0.93762 0.36296 0.67274 1.00000
  Ni4 Ni 0.65964 0.87437 0.25003 1.00000
  Rh1 Rh 0.13051 0.41812 0.42121 1.00000
  Rh2 Rh 0.19060 0.33026 0.07721 1.00000
  Rh3 Rh 0.78581 0.86663 0.48559 1.00000
  Rh4 Rh 0.39163 0.16775 0.43454 1.00000
  Rh5 Rh 0.80637 0.72918 0.66946 1.00000
  Rh6 Rh 0.53536 0.88370 0.01500 1.00000
  Rh7 Rh 0.92825 0.58047 0.06407 1.00000
  Rh8 Rh 0.51385 0.01938 0.83044 1.00000
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