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Ho3ScGa8

Alexandria ALEX

Alex-ID: agm003586321 · Space group: R3m (#160)

Basic Information

Formula
Ho3ScGa8
Alex-ID
agm003586321
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
229.13
ų
Cell a
5.4262
Å
Cell b
5.4262
Å
Cell c
9.5165
Å
α angle
73.44
°
β angle
73.44
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ScGa8
Ho
3.00 · 25.0%
Sc
1.00 · 8.3%
Ga
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.5318
eV/atom
Corrected total energy
-50.6835
eV
Raw total energy
-50.6835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

HoGa2 ScGa3 Sc3Ga5

Computed at

2022-04-03 16:57:52.774493

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: agm003586321).

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 agm003586321
data_agm003586321
_cell_length_a     5.42618
_cell_length_b     5.42618
_cell_length_c     9.51651
_cell_angle_alpha  73.43558
_cell_angle_beta   73.43558
_cell_angle_gamma  60.00000
_cell_volume       229.13361
_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 0.37549 0.37549 0.87353 1.00000
  Ho2 Ho 0.99827 0.99827 0.00518 1.00000
  Ho3 Ho 0.50050 0.50050 0.49851 1.00000
  Sc1 Sc 0.87611 0.87611 0.37166 1.00000
  Ga1 Ga 0.93637 0.43663 0.19036 1.00000
  Ga2 Ga 0.43896 0.93804 0.68496 1.00000
  Ga3 Ga 0.43663 0.43663 0.19036 1.00000
  Ga4 Ga 0.93804 0.93804 0.68496 1.00000
  Ga5 Ga 0.18776 0.18776 0.43672 1.00000
  Ga6 Ga 0.68719 0.68719 0.93843 1.00000
  Ga7 Ga 0.43663 0.93637 0.19036 1.00000
  Ga8 Ga 0.93804 0.43896 0.68496 1.00000
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