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Ho(AlGa3)2

Alexandria ALEX

Alex-ID: agm003498528 · Space group: C2/m (#12)

Basic Information

Formula
Ho(AlGa3)2
Alex-ID
agm003498528
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.46
ų
Cell a
4.0542
Å
Cell b
6.2863
Å
Cell c
8.6300
Å
α angle
100.29
°
β angle
90.00
°
γ angle
108.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(AlGa3)2
Ho
1.00 · 11.1%
Al
2.00 · 22.2%
Ga
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2616
eV/atom
Formation energy
0.0216
eV/atom
Corrected total energy
-30.0509
eV
Raw total energy
-30.0509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_697_spg12

Decomposition

AlGa4 Al19Ga HoGa3

Computed at

2022-02-23 09:38:15.503940

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: agm003498528).

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 agm003498528
data_agm003498528
_cell_length_a     4.05421
_cell_length_b     6.28631
_cell_length_c     8.63000
_cell_angle_alpha  100.28729
_cell_angle_beta   90.00000
_cell_angle_gamma  108.81194
_cell_volume       204.45643
_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 0.00000 0.50000 1.00000
  Al1 Al 0.80084 0.60168 0.92039 1.00000
  Al2 Al 0.19916 0.39832 0.07961 1.00000
  Ga1 Ga 0.99982 0.99964 0.84790 1.00000
  Ga2 Ga 0.80043 0.60086 0.23348 1.00000
  Ga3 Ga 0.19957 0.39914 0.76652 1.00000
  Ga4 Ga 0.69319 0.38637 0.55990 1.00000
  Ga5 Ga 0.30681 0.61363 0.44010 1.00000
  Ga6 Ga 0.00018 0.00036 0.15210 1.00000
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