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HEAS Data Platform · Materials Science Database

V5NiRh6

Alexandria ALEX

Alex-ID: agm006099720 · Space group: Immm (#71)

Basic Information

Formula
V5NiRh6
Alex-ID
agm006099720
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
162.66
ų
Cell a
3.8801
Å
Cell b
7.1029
Å
Cell c
7.1029
Å
α angle
109.43
°
β angle
105.85
°
γ angle
105.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5NiRh6
Ni
1.00 · 8.3%
Rh
6.00 · 50.0%
V
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.3509
eV/atom
Corrected total energy
-99.6963
eV
Raw total energy
-99.6963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

VNi2Rh VRh3 VRh

Computed at

2023-09-11 04:42:40.012475

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: agm006099720).

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 agm006099720
data_agm006099720
_cell_length_a     3.88008
_cell_length_b     7.10293
_cell_length_c     7.10293
_cell_angle_alpha  109.43143
_cell_angle_beta   105.85075
_cell_angle_gamma  105.85076
_cell_volume       162.66460
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.24427 0.07761 0.41093 1.00000
  Rh2 Rh 0.75573 0.58907 0.92239 1.00000
  Rh3 Rh 0.74176 0.24177 0.24177 1.00000
  Rh4 Rh 0.25824 0.75823 0.75823 1.00000
  Rh5 Rh 0.24427 0.41093 0.07761 1.00000
  Rh6 Rh 0.75573 0.92239 0.58907 1.00000
  V1 V 0.50000 0.16961 0.83039 1.00000
  V2 V 0.00000 0.34648 0.65352 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  V4 V 1.00000 0.65352 0.34648 1.00000
  V5 V 0.50000 0.83039 0.16961 1.00000
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