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Hf2Nb

Alexandria ALEX

Alex-ID: agm008052257 · Space group: Cm (#8)

Basic Information

Formula
Hf2Nb
Alex-ID
agm008052257
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
125.65
ų
Cell a
5.7259
Å
Cell b
5.7259
Å
Cell c
7.0533
Å
α angle
72.39
°
β angle
72.39
°
γ angle
34.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Nb
Hf
4.00 · 66.7%
Nb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
0.0717
eV/atom
Corrected total energy
-59.5230
eV
Raw total energy
-59.5230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
8.0662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6577_spg2

Decomposition

HfNb17 Hf

Computed at

2024-05-10 04:24:17.404105

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: agm008052257).

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 agm008052257
data_agm008052257
_cell_length_a     5.72591
_cell_length_b     5.72591
_cell_length_c     7.05328
_cell_angle_alpha  72.39489
_cell_angle_beta   72.39489
_cell_angle_gamma  34.95271
_cell_volume       125.64582
_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 0.63691 0.63691 0.24476 1.00000
  Hf2 Hf 0.94679 0.94679 0.55611 1.00000
  Hf3 Hf 0.63899 0.63899 0.71447 1.00000
  Hf4 Hf 0.30809 0.30809 0.91274 1.00000
  Nb1 Nb 0.97968 0.97968 0.06069 1.00000
  Nb2 Nb 0.32287 0.32287 0.34457 1.00000
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