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Hf2Nb7

Alexandria ALEX

Alex-ID: agm007806953 · Space group: Fmmm (#69)

Basic Information

Formula
Hf2Nb7
Alex-ID
agm007806953
Elements
2
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
170.87
ų
Cell a
8.6624
Å
Cell b
7.4424
Å
Cell c
5.5874
Å
α angle
82.00
°
β angle
58.30
°
γ angle
39.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Nb7
Hf
2.00 · 22.2%
Nb
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
0.0245
eV/atom
Corrected total energy
-90.1746
eV
Raw total energy
-90.1746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_2_spg162

Decomposition

HfNb17 Hf

Computed at

2024-10-22 10:43:42.313346

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: agm007806953).

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 agm007806953
data_agm007806953
_cell_length_a     8.66241
_cell_length_b     7.44238
_cell_length_c     5.58745
_cell_angle_alpha  82.00235
_cell_angle_beta   58.29906
_cell_angle_gamma  39.69859
_cell_volume       170.87140
_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 0.65932 0.34068 0.65932 1.00000
  Hf2 Hf 0.34068 0.65932 0.34068 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.67445 0.67445 0.32555 1.00000
  Nb3 Nb 0.33439 0.00286 0.99714 1.00000
  Nb4 Nb 0.00286 0.33439 0.66561 1.00000
  Nb5 Nb 0.66561 0.99714 0.00286 1.00000
  Nb6 Nb 0.32555 0.32555 0.67445 1.00000
  Nb7 Nb 0.99714 0.66561 0.33439 1.00000
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