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AcHo2AlAu4

Alexandria ALEX

Alex-ID: agm004804606 · Space group: R-3m (#166)

Basic Information

Formula
AcHo2AlAu4
Alex-ID
agm004804606
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.47
ų
Cell a
4.9659
Å
Cell b
4.9659
Å
Cell c
9.5465
Å
α angle
74.92
°
β angle
74.92
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHo2AlAu4
Ac
1.00 · 12.5%
Ho
2.00 · 25.0%
Al
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-0.7421
eV/atom
Corrected total energy
-36.0574
eV
Raw total energy
-36.0574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

HoAu AcAu2 HoAlAu

Computed at

2022-07-12 09:00:15.374869

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: agm004804606).

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 agm004804606
data_agm004804606
_cell_length_a     4.96592
_cell_length_b     4.96592
_cell_length_c     9.54653
_cell_angle_alpha  74.92457
_cell_angle_beta   74.92457
_cell_angle_gamma  60.00000
_cell_volume       194.46876
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.77134 0.77134 0.68598 1.00000
  Ho2 Ho 0.22866 0.22866 0.31402 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.40189 0.40189 0.79434 1.00000
  Au2 Au 0.88006 0.88006 0.35982 1.00000
  Au3 Au 0.11994 0.11994 0.64018 1.00000
  Au4 Au 0.59811 0.59811 0.20566 1.00000
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