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Hf2(AlBi)3

Alexandria ALEX

Alex-ID: agm009300675 · Space group: P-1 (#2)

Basic Information

Formula
Hf2(AlBi)3
Alex-ID
agm009300675
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
387.23
ų
Cell a
6.7766
Å
Cell b
8.5059
Å
Cell c
7.7575
Å
α angle
118.39
°
β angle
89.72
°
γ angle
99.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2(AlBi)3
Hf
4.00 · 25.0%
Al
6.00 · 37.5%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2151
eV/atom
Formation energy
-0.0603
eV/atom
Corrected total energy
-86.5377
eV
Raw total energy
-86.5377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
7.4608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

HfBi2 HfAl2 Bi

Computed at

2024-06-28 16:09:56.661573

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: agm009300675).

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 agm009300675
data_agm009300675
_cell_length_a     6.77664
_cell_length_b     8.50590
_cell_length_c     7.75747
_cell_angle_alpha  118.38866
_cell_angle_beta   89.71558
_cell_angle_gamma  99.04922
_cell_volume       387.22565
_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 0.02730 0.65462 0.27454 1.00000
  Hf2 Hf 0.47205 0.32342 0.60907 1.00000
  Hf3 Hf 0.97270 0.34538 0.72546 1.00000
  Hf4 Hf 0.52795 0.67658 0.39093 1.00000
  Al1 Al 0.36556 0.91836 0.26100 1.00000
  Al2 Al 0.19532 0.50490 0.50903 1.00000
  Al3 Al 0.31487 0.51616 0.99814 1.00000
  Al4 Al 0.63444 0.08164 0.73900 1.00000
  Al5 Al 0.80468 0.49510 0.49097 1.00000
  Al6 Al 0.68513 0.48384 0.00186 1.00000
  Bi1 Bi 0.20312 0.01374 0.64221 1.00000
  Bi2 Bi 0.44437 0.24178 0.17946 1.00000
  Bi3 Bi 0.04820 0.76572 0.93552 1.00000
  Bi4 Bi 0.79688 0.98626 0.35779 1.00000
  Bi5 Bi 0.55563 0.75822 0.82054 1.00000
  Bi6 Bi 0.95180 0.23428 0.06448 1.00000
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