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HEAS Data Platform · Materials Science Database

NbVRh5

Alexandria ALEX

Alex-ID: agm005806152 · Space group: P4/mmm (#123)

Basic Information

Formula
NbVRh5
Alex-ID
agm005806152
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
107.40
ų
Cell a
3.9870
Å
Cell b
3.9871
Å
Cell c
6.7559
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbVRh5
Nb
1.00 · 14.3%
V
1.00 · 14.3%
Rh
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2174
eV/atom
Formation energy
-0.2481
eV/atom
Corrected total energy
-57.6824
eV
Raw total energy
-57.6824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_277_spg123

Decomposition

VRh3 NbRh3 VRh

Computed at

2023-07-15 08:03:31.952711

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: agm005806152).

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 agm005806152
data_agm005806152
_cell_length_a     3.98705
_cell_length_b     3.98707
_cell_length_c     6.75588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.39567
_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 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.78399 1.00000
  Rh2 Rh 0.00000 0.50000 0.21601 1.00000
  Rh3 Rh 0.50000 0.00000 0.78400 1.00000
  Rh4 Rh 0.50000 0.00000 0.21600 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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