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V2NiRh

Alexandria ALEX

Alex-ID: agm003612902 · Space group: Cmcm (#63)

Basic Information

Formula
V2NiRh
Alex-ID
agm003612902
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
103.81
ų
Cell a
2.6751
Å
Cell b
5.1185
Å
Cell c
7.8541
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2NiRh
V
4.00 · 50.0%
Ni
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-0.1752
eV/atom
Corrected total energy
-64.1469
eV
Raw total energy
-64.1469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
12.1861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_63_spg63

Decomposition

VNi3 V3Rh VRh

Computed at

2022-04-15 06:13:14.142447

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: agm003612902).

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 agm003612902
data_agm003612902
_cell_length_a     2.67510
_cell_length_b     5.11851
_cell_length_c     7.85408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.14819
_cell_volume       103.80539
_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 0.37213 0.74426 0.52269 1.00000
  V2 V 0.62787 0.25574 0.47731 1.00000
  V3 V 0.62787 0.25574 0.02269 1.00000
  V4 V 0.37213 0.74426 0.97731 1.00000
  Ni1 Ni 0.24440 0.48881 0.25000 1.00000
  Ni2 Ni 0.75560 0.51119 0.75000 1.00000
  Rh1 Rh 0.97556 0.95112 0.25000 1.00000
  Rh2 Rh 0.02444 0.04888 0.75000 1.00000
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