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HEAS Data Platform · Materials Science Database

V2NiRh7

Alexandria ALEX

Alex-ID: agm003512752 · Space group: Cmmm (#65)

Basic Information

Formula
V2NiRh7
Alex-ID
agm003512752
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
156.42
ų
Cell a
2.7073
Å
Cell b
8.2258
Å
Cell c
8.2258
Å
α angle
121.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2NiRh7
V
2.00 · 20.0%
Ni
1.00 · 10.0%
Rh
7.00 · 70.0%

Energy & Stability

Energy above hull
0.5902
eV/atom
Formation energy
0.2818
eV/atom
Corrected total energy
-72.6629
eV
Raw total energy
-72.6629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
18.8882
Total magnetisation
1.4372
μB

Additional Information

Prototype ID

AB2C7_227_spg65

Decomposition

VRh5 VRh3 Ni

Computed at

2022-03-13 09:22:16.917494

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: agm003512752).

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 agm003512752
data_agm003512752
_cell_length_a     2.70733
_cell_length_b     8.22582
_cell_length_c     8.22583
_cell_angle_alpha  121.36171
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.42490
_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 0.67233 0.32767 1.00000
  V2 V 0.50000 0.32767 0.67233 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.81311 0.18689 1.00000
  Rh2 Rh 0.00000 0.18689 0.81311 1.00000
  Rh3 Rh 0.50000 0.13281 0.32727 1.00000
  Rh4 Rh 0.50000 0.86719 0.67273 1.00000
  Rh5 Rh 0.50000 0.32726 0.13281 1.00000
  Rh6 Rh 0.50000 0.67273 0.86719 1.00000
  Rh7 Rh 0.50000 0.50000 0.50000 1.00000
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