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Hf3Nb5

Alexandria ALEX

Alex-ID: agm009352186 · Space group: Immm (#71)

Basic Information

Formula
Hf3Nb5
Alex-ID
agm009352186
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
156.59
ų
Cell a
9.9288
Å
Cell b
9.9288
Å
Cell c
9.9288
Å
α angle
160.30
°
β angle
151.64
°
γ angle
34.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Nb5
Hf
3.00 · 37.5%
Nb
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
0.0614
eV/atom
Corrected total energy
-79.7183
eV
Raw total energy
-79.7182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_25_spg38

Decomposition

HfNb17 Hf

Computed at

2024-10-22 10:56:09.485607

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: agm009352186).

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 agm009352186
data_agm009352186
_cell_length_a     9.92879
_cell_length_b     9.92879
_cell_length_c     9.92879
_cell_angle_alpha  160.29755
_cell_angle_beta   151.64184
_cell_angle_gamma  34.76961
_cell_volume       156.58550
_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 0.87240 0.87240 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Hf3 Hf 0.12760 0.12760 0.00000 1.00000
  Nb1 Nb 0.36900 0.36900 0.00000 1.00000
  Nb2 Nb 0.63100 0.63100 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Nb4 Nb 0.74485 0.24485 0.50000 1.00000
  Nb5 Nb 0.25515 0.75515 0.50000 1.00000
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