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AlBi(H4Au)2

Alexandria ALEX

Alex-ID: agm007176503 · Space group: P-1 (#2)

Basic Information

Formula
AlBi(H4Au)2
Alex-ID
agm007176503
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
136.30
ų
Cell a
4.6075
Å
Cell b
5.7773
Å
Cell c
5.7037
Å
α angle
114.33
°
β angle
97.48
°
γ angle
92.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlBi(H4Au)2
Al
1.00 · 8.3%
Bi
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2969
eV/atom
Formation energy
0.1829
eV/atom
Corrected total energy
-37.9037
eV
Raw total energy
-37.9037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2856
eV
DOS at Fermi level
0.8630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1073_spg12

Decomposition

BiH9 BiH2 AlAu2

Computed at

2024-01-28 11:18:00.169234

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: agm007176503).

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 agm007176503
data_agm007176503
_cell_length_a     4.60754
_cell_length_b     5.77727
_cell_length_c     5.70366
_cell_angle_alpha  114.33199
_cell_angle_beta   97.48364
_cell_angle_gamma  92.70689
_cell_volume       136.30307
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  H1 H 0.88246 0.33516 0.62340 1.00000
  H2 H 0.70189 0.21165 0.14611 1.00000
  H3 H 0.11754 0.66484 0.37660 1.00000
  H4 H 0.19006 0.12645 0.32305 1.00000
  H5 H 0.80994 0.87355 0.67695 1.00000
  H6 H 0.12348 0.24674 0.93762 1.00000
  H7 H 0.87652 0.75326 0.06238 1.00000
  H8 H 0.29811 0.78835 0.85389 1.00000
  Au1 Au 0.55649 0.22849 0.44907 1.00000
  Au2 Au 0.44351 0.77151 0.55093 1.00000
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