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Ho4Al

Alexandria ALEX

Alex-ID: agm005243897 · Space group: Fd-3m (#227)

Basic Information

Formula
Ho4Al
Alex-ID
agm005243897
Elements
2
Sites
10
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
341.25
ų
Cell a
7.8438
Å
Cell b
7.8438
Å
Cell c
7.8438
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Al
Ho
8.00 · 80.0%
Al
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6850
eV/atom
Formation energy
0.5088
eV/atom
Corrected total energy
-39.0316
eV
Raw total energy
-39.0316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5828
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4_270_spg227

Decomposition

Ho2Al Ho

Computed at

2023-04-21 04:32:58.885706

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: agm005243897).

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 agm005243897
data_agm005243897
_cell_length_a     7.84382
_cell_length_b     7.84382
_cell_length_c     7.84382
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       341.24643
_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
  Ho1 Ho 0.85576 0.85576 0.85576 1.00000
  Ho2 Ho 0.85576 0.43271 0.85576 1.00000
  Ho3 Ho 0.85576 0.85576 0.43271 1.00000
  Ho4 Ho 0.39424 0.81729 0.39424 1.00000
  Ho5 Ho 0.39424 0.39424 0.39424 1.00000
  Ho6 Ho 0.43271 0.85576 0.85576 1.00000
  Ho7 Ho 0.39424 0.39424 0.81729 1.00000
  Ho8 Ho 0.81729 0.39424 0.39424 1.00000
  Al1 Al 0.25000 0.25000 0.25000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
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