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Nb3V7Rh2

Alexandria ALEX

Alex-ID: agm101778656 · Space group: R-3m (#166)

Basic Information

Formula
Nb3V7Rh2
Alex-ID
agm101778656
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.69
ų
Cell a
8.8885
Å
Cell b
8.8885
Å
Cell c
8.8885
Å
α angle
32.74
°
β angle
32.74
°
γ angle
32.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3V7Rh2
Nb
3.00 · 25.0%
V
7.00 · 58.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1123
eV/atom
Formation energy
-0.1251
eV/atom
Corrected total energy
-110.2439
eV
Raw total energy
-110.2439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

V5Rh V3Rh Nb7Rh

Computed at

2025-05-17 16:20:58

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: agm101778656).

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 agm101778656
data_agm101778656
_cell_length_a     8.88851
_cell_length_b     8.88851
_cell_length_c     8.88851
_cell_angle_alpha  32.73758
_cell_angle_beta   32.73758
_cell_angle_gamma  32.73758
_cell_volume       182.68857
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.85429 0.85429 0.85429 1.00000
  Nb3 Nb 0.14571 0.14571 0.14571 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.41272 0.41272 0.91660 1.00000
  V3 V 0.91660 0.41272 0.41272 1.00000
  V4 V 0.41272 0.91660 0.41272 1.00000
  V5 V 0.58728 0.58728 0.08340 1.00000
  V6 V 0.58728 0.08340 0.58728 1.00000
  V7 V 0.08340 0.58728 0.58728 1.00000
  Rh1 Rh 0.66706 0.66706 0.66706 1.00000
  Rh2 Rh 0.33294 0.33294 0.33294 1.00000
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