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Ho4Ga3Au

Alexandria ALEX

Alex-ID: agm003554271 · Space group: Pmm2 (#25)

Basic Information

Formula
Ho4Ga3Au
Alex-ID
agm003554271
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
189.56
ų
Cell a
3.9909
Å
Cell b
4.2878
Å
Cell c
11.0776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Ga3Au
Ho
4.00 · 50.0%
Ga
3.00 · 37.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.6657
eV/atom
Corrected total energy
-36.0050
eV
Raw total energy
-36.0050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
5.9477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

HoGa HoAu

Computed at

2022-03-22 11:39:12.193260

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: agm003554271).

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 agm003554271
data_agm003554271
_cell_length_a     3.99088
_cell_length_b     4.28785
_cell_length_c     11.07762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.56356
_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 0.50000 0.50000 0.35549 1.00000
  Ho2 Ho 0.00000 0.50000 0.86078 1.00000
  Ho3 Ho 0.00000 0.00000 0.14067 1.00000
  Ho4 Ho 0.50000 0.00000 0.64482 1.00000
  Ga1 Ga 0.00000 0.50000 0.57560 1.00000
  Ga2 Ga 0.00000 0.00000 0.42507 1.00000
  Ga3 Ga 0.50000 0.00000 0.91561 1.00000
  Au1 Au 0.50000 0.50000 0.08195 1.00000
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