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NbV2PtRh5

Alexandria ALEX

Alex-ID: agm005175992 · Space group: I4/mcm (#140)

Basic Information

Formula
NbV2PtRh5
Alex-ID
agm005175992
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
276.55
ų
Cell a
7.0447
Å
Cell b
7.0447
Å
Cell c
7.4745
Å
α angle
118.12
°
β angle
118.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbV2PtRh5
Nb
2.00 · 11.1%
V
4.00 · 22.2%
Pt
2.00 · 11.1%
Rh
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4940
eV/atom
Formation energy
0.0052
eV/atom
Corrected total energy
-142.2108
eV
Raw total energy
-142.2108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
19.5482
Total magnetisation
0.0113
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

V2PtRh VRh3 Nb2PtRh5 NbRh3

Computed at

2023-01-19 14:00:03.517756

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: agm005175992).

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 agm005175992
data_agm005175992
_cell_length_a     7.04466
_cell_length_b     7.04466
_cell_length_c     7.47447
_cell_angle_alpha  118.11537
_cell_angle_beta   118.11537
_cell_angle_gamma  90.00000
_cell_volume       276.55361
_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 0.25000 0.25000 0.50000 1.00000
  Nb2 Nb 0.75000 0.75000 0.50000 1.00000
  V1 V 0.10928 0.39072 0.00000 1.00000
  V2 V 0.60928 0.10928 0.00000 1.00000
  V3 V 0.39072 0.89072 1.00000 1.00000
  V4 V 0.89072 0.60928 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.91314 0.41314 0.25712 1.00000
  Rh2 Rh 0.65603 0.15603 0.74288 1.00000
  Rh3 Rh 0.08686 0.58686 0.74288 1.00000
  Rh4 Rh 0.15603 0.08686 0.74288 1.00000
  Rh5 Rh 0.58686 0.65603 0.74288 1.00000
  Rh6 Rh 0.84397 0.91314 0.25712 1.00000
  Rh7 Rh 0.41314 0.34397 0.25712 1.00000
  Rh8 Rh 0.34397 0.84397 0.25712 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
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