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HfNbAl

Alexandria ALEX

Alex-ID: agm005663222 · Space group: C2/m (#12)

Basic Information

Formula
HfNbAl
Alex-ID
agm005663222
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.47
ų
Cell a
2.9206
Å
Cell b
8.1534
Å
Cell c
7.7925
Å
α angle
41.18
°
β angle
86.50
°
γ angle
72.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNbAl
Hf
2.00 · 33.3%
Nb
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1952
eV/atom
Formation energy
-0.1085
eV/atom
Corrected total energy
-48.1887
eV
Raw total energy
-48.1887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0746
eV
DOS at Fermi level
3.7694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_703_spg2

Decomposition

Hf3NbAl2 Nb2Al

Computed at

2023-06-16 20:55:39.036714

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: agm005663222).

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 agm005663222
data_agm005663222
_cell_length_a     2.92060
_cell_length_b     8.15340
_cell_length_c     7.79249
_cell_angle_alpha  41.17777
_cell_angle_beta   86.50449
_cell_angle_gamma  72.54614
_cell_volume       112.46550
_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 0.66015 0.05959 0.94041 1.00000
  Hf2 Hf 0.50645 0.59552 0.40448 1.00000
  Nb1 Nb 0.26504 0.64589 0.99075 1.00000
  Nb2 Nb 0.90168 0.00925 0.35411 1.00000
  Al1 Al 0.23641 0.17451 0.51935 1.00000
  Al2 Al 0.93027 0.48065 0.82549 1.00000
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