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Ho2GaSi3

Alexandria ALEX

Alex-ID: agm005825317 · Space group: Imm2 (#44)

Basic Information

Formula
Ho2GaSi3
Alex-ID
agm005825317
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
116.24
ų
Cell a
4.0212
Å
Cell b
4.0174
Å
Cell c
7.7363
Å
α angle
105.05
°
β angle
105.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2GaSi3
Ho
2.00 · 33.3%
Ga
1.00 · 16.7%
Si
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-0.5614
eV/atom
Corrected total energy
-31.8237
eV
Raw total energy
-31.8237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_55_spg44

Decomposition

Ho10Si17 HoGa3 Si

Computed at

2023-08-24 23:26:22.100616

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: agm005825317).

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 agm005825317
data_agm005825317
_cell_length_a     4.02116
_cell_length_b     4.01741
_cell_length_c     7.73635
_cell_angle_alpha  105.04900
_cell_angle_beta   105.06341
_cell_angle_gamma  89.99999
_cell_volume       116.23912
_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 0.12988 0.12988 0.25977 1.00000
  Ho2 Ho 0.86777 0.36777 0.73555 1.00000
  Ga1 Ga 0.45782 0.95782 0.91564 1.00000
  Si1 Si 0.70798 0.70798 0.41596 1.00000
  Si2 Si 0.54520 0.54520 0.09039 1.00000
  Si3 Si 0.29135 0.79135 0.58270 1.00000
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