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Ho2Ga5Au4

Alexandria ALEX

Alex-ID: agm005666938 · Space group: Fmmm (#69)

Basic Information

Formula
Ho2Ga5Au4
Alex-ID
agm005666938
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
221.65
ų
Cell a
5.3451
Å
Cell b
5.2448
Å
Cell c
9.5697
Å
α angle
81.82
°
β angle
73.78
°
γ angle
59.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Ga5Au4
Ho
2.00 · 18.2%
Ga
5.00 · 45.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.4770
eV/atom
Corrected total energy
-42.6605
eV
Raw total energy
-42.6605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Ho2Ga5Au3 HoAu2 Ga2Au

Computed at

2023-06-21 14:06:28.978462

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: agm005666938).

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 agm005666938
data_agm005666938
_cell_length_a     5.34513
_cell_length_b     5.24475
_cell_length_c     9.56975
_cell_angle_alpha  81.81854
_cell_angle_beta   73.78322
_cell_angle_gamma  59.36482
_cell_volume       221.64923
_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 0.90278 0.00000 0.19445 1.00000
  Ho2 Ho 0.09722 0.00000 0.80555 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.25000 0.50000 0.50000 1.00000
  Ga5 Ga 0.75000 0.50000 0.50000 1.00000
  Au1 Au 0.47382 0.32244 0.72993 1.00000
  Au2 Au 0.52618 0.67756 0.27007 1.00000
  Au3 Au 0.20374 0.32244 0.27007 1.00000
  Au4 Au 0.79626 0.67756 0.72993 1.00000
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