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Hf2Nb3V

Alexandria ALEX

Alex-ID: agm034246096 · Space group: Cmmm (#65)

Basic Information

Formula
Hf2Nb3V
Alex-ID
agm034246096
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
113.24
ų
Cell a
7.4181
Å
Cell b
7.4181
Å
Cell c
3.3652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Nb3V
Hf
2.00 · 33.3%
Nb
3.00 · 50.0%
V
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
0.0917
eV/atom
Corrected total energy
-58.6843
eV
Raw total energy
-58.6843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
9.7045
Total magnetisation
1.0627
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

NbV2 Hf HfNb17

Computed at

2024-10-23 00:20:31.928885

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: agm034246096).

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 agm034246096
data_agm034246096
_cell_length_a     7.41814
_cell_length_b     7.41814
_cell_length_c     3.36519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.29979
_cell_volume       113.24461
_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 0.16503 0.83497 0.00000 1.00000
  Hf2 Hf 0.83497 0.16503 0.00000 1.00000
  Nb1 Nb 0.34725 0.65275 0.50000 1.00000
  Nb2 Nb 0.65275 0.34725 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
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