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Hf3Nb

Alexandria ALEX

Alex-ID: agm005543399 · Space group: Cmcm (#63)

Basic Information

Formula
Hf3Nb
Alex-ID
agm005543399
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
169.82
ų
Cell a
3.4020
Å
Cell b
7.0652
Å
Cell c
7.0651
Å
α angle
89.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Nb
Hf
6.00 · 75.0%
Nb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
0.0762
eV/atom
Corrected total energy
-79.2507
eV
Raw total energy
-79.2507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_233_spg63

Decomposition

HfNb17 Hf

Computed at

2023-05-28 17:58:13.024563

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: agm005543399).

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 agm005543399
data_agm005543399
_cell_length_a     3.40201
_cell_length_b     7.06521
_cell_length_c     7.06514
_cell_angle_alpha  89.80225
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.81574
_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 0.25000 0.38970 0.13776 1.00000
  Hf2 Hf 0.75000 0.13948 0.86054 1.00000
  Hf3 Hf 0.75000 0.61030 0.86224 1.00000
  Hf4 Hf 0.25000 0.86052 0.13946 1.00000
  Hf5 Hf 0.25000 0.86225 0.61034 1.00000
  Hf6 Hf 0.75000 0.13775 0.38966 1.00000
  Nb1 Nb 0.25000 0.39096 0.60902 1.00000
  Nb2 Nb 0.75000 0.60904 0.39098 1.00000
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