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Ho3Al3Ga2Ru

Alexandria ALEX

Alex-ID: agm034833155 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ho3Al3Ga2Ru
Alex-ID
agm034833155
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
178.90
ų
Cell a
6.9011
Å
Cell b
6.9011
Å
Cell c
4.3376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Al3Ga2Ru
Ho
3.00 · 33.3%
Al
3.00 · 33.3%
Ga
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6674
eV/atom
Corrected total energy
-46.3131
eV
Raw total energy
-46.3131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Ho3Al3Ga2Ru

Computed at

2024-12-10 11:08:04

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: agm034833155).

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 agm034833155
data_agm034833155
_cell_length_a     6.90105
_cell_length_b     6.90105
_cell_length_c     4.33765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       178.90212
_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 0.00000 0.41516 0.00000 1.00000
  Ho2 Ho 0.58484 0.58484 0.00000 1.00000
  Ho3 Ho 0.41516 0.00000 0.00000 1.00000
  Al1 Al 0.77031 0.00000 0.50000 1.00000
  Al2 Al 0.22969 0.22969 0.50000 1.00000
  Al3 Al 0.00000 0.77031 0.50000 1.00000
  Ga1 Ga 0.33333 0.66667 0.50000 1.00000
  Ga2 Ga 0.66667 0.33333 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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