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Nb14VRh

Alexandria ALEX

Alex-ID: agm067146972 · Space group: P4/mmm (#123)

Basic Information

Formula
Nb14VRh
Alex-ID
agm067146972
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
282.80
ų
Cell a
6.5635
Å
Cell b
6.5635
Å
Cell c
6.5646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb14VRh
Nb
14.00 · 87.5%
V
1.00 · 6.3%
Rh
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.0925
eV/atom
Corrected total energy
-158.9262
eV
Raw total energy
-158.9262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9508
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC14_13_spg65

Decomposition

Nb15Rh NbV2 Nb7Rh

Computed at

2024-12-04 16:48:42

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: agm067146972).

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 agm067146972
data_agm067146972
_cell_length_a     6.56346
_cell_length_b     6.56346
_cell_length_c     6.56461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.79697
_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 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  Nb4 Nb 0.00000 0.50000 0.50000 1.00000
  Nb5 Nb 0.50000 0.00000 0.00000 1.00000
  Nb6 Nb 0.50000 0.00000 0.50000 1.00000
  Nb7 Nb 0.74862 0.74862 0.75362 1.00000
  Nb8 Nb 0.74862 0.74862 0.24638 1.00000
  Nb9 Nb 0.25138 0.25138 0.75362 1.00000
  Nb10 Nb 0.25138 0.25138 0.24638 1.00000
  Nb11 Nb 0.25138 0.74862 0.75362 1.00000
  Nb12 Nb 0.25138 0.74862 0.24638 1.00000
  Nb13 Nb 0.74862 0.25138 0.75362 1.00000
  Nb14 Nb 0.74862 0.25138 0.24638 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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