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HfNb7

Alexandria ALEX

Alex-ID: agm069750951 · Space group: Im-3m (#229)

Basic Information

Formula
HfNb7
Alex-ID
agm069750951
Elements
2
Sites
8
Space group
Im-3m (#229)
Crystal system
cubic
Volume
149.43
ų
Cell a
5.7901
Å
Cell b
5.7901
Å
Cell c
5.7901
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNb7
Hf
1.00 · 12.5%
Nb
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
0.0329
eV/atom
Corrected total energy
-80.1782
eV
Raw total energy
-80.1782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_3_spg69

Decomposition

HfNb17 Hf

Computed at

2024-10-15 11:22:18.246487

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: agm069750951).

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 agm069750951
data_agm069750951
_cell_length_a     5.79007
_cell_length_b     5.79007
_cell_length_c     5.79007
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       149.42682
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  Nb4 Nb 0.50000 0.50000 0.50000 1.00000
  Nb5 Nb 0.50000 0.00000 0.50000 1.00000
  Nb6 Nb 0.50000 0.50000 0.00000 1.00000
  Nb7 Nb 0.00000 0.50000 0.50000 1.00000
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