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HfNbCo

Alexandria ALEX

Alex-ID: agm005688351 · Space group: Fddd (#70)

Basic Information

Formula
HfNbCo
Alex-ID
agm005688351
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
199.82
ų
Cell a
5.1027
Å
Cell b
5.1466
Å
Cell c
9.1250
Å
α angle
82.03
°
β angle
73.76
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNbCo
Hf
4.00 · 33.3%
Nb
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.2193
eV/atom
Corrected total energy
-111.2195
eV
Raw total energy
-111.2195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
14.9935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9614_spg70

Decomposition

Nb HfCo

Computed at

2023-06-17 05:40:53.890789

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: agm005688351).

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 agm005688351
data_agm005688351
_cell_length_a     5.10267
_cell_length_b     5.14660
_cell_length_c     9.12505
_cell_angle_alpha  82.03284
_cell_angle_beta   73.76383
_cell_angle_gamma  60.28195
_cell_volume       199.81830
_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 0.58280 0.83440 0.50000 1.00000
  Hf2 Hf 0.91720 0.16560 0.50000 1.00000
  Hf3 Hf 0.16720 0.66560 0.00000 1.00000
  Hf4 Hf 0.83280 0.33440 1.00000 1.00000
  Nb1 Nb 0.16948 0.50000 0.66105 1.00000
  Nb2 Nb 0.33052 0.50000 0.33895 1.00000
  Nb3 Nb 0.58052 1.00000 0.83895 1.00000
  Nb4 Nb 0.41948 0.00000 0.16105 1.00000
  Co1 Co 0.62564 0.50000 0.74873 1.00000
  Co2 Co 0.87436 0.50000 0.25127 1.00000
  Co3 Co 0.12436 0.00000 0.75127 1.00000
  Co4 Co 0.87564 1.00000 0.24873 1.00000
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