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HfNb14V

Alexandria ALEX

Alex-ID: agm068076166 · Space group: P4/mmm (#123)

Basic Information

Formula
HfNb14V
Alex-ID
agm068076166
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
291.46
ų
Cell a
6.6435
Å
Cell b
6.6435
Å
Cell c
6.6038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNb14V
Hf
1.00 · 6.3%
Nb
14.00 · 87.5%
V
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
0.0139
eV/atom
Corrected total energy
-159.8259
eV
Raw total energy
-159.8259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.5350
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

ABC14_13_spg65

Decomposition

NbV2 Hf HfNb17

Computed at

2024-10-23 00:20:42.406491

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: agm068076166).

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 agm068076166
data_agm068076166
_cell_length_a     6.64346
_cell_length_b     6.64346
_cell_length_c     6.60378
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.46106
_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
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Nb4 Nb 0.00000 0.50000 0.00000 1.00000
  Nb5 Nb 0.50000 0.00000 0.50000 1.00000
  Nb6 Nb 0.50000 0.00000 0.00000 1.00000
  Nb7 Nb 0.75597 0.24403 0.24986 1.00000
  Nb8 Nb 0.75597 0.24403 0.75014 1.00000
  Nb9 Nb 0.24403 0.75597 0.24986 1.00000
  Nb10 Nb 0.24403 0.75597 0.75014 1.00000
  Nb11 Nb 0.75597 0.75597 0.24986 1.00000
  Nb12 Nb 0.75597 0.75597 0.75014 1.00000
  Nb13 Nb 0.24403 0.24403 0.24986 1.00000
  Nb14 Nb 0.24403 0.24403 0.75014 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
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