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HoGaH6

Alexandria ALEX

Alex-ID: agm079401094 · Space group: P1 (#1)

Basic Information

Formula
HoGaH6
Alex-ID
agm079401094
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
91.02
ų
Cell a
4.9067
Å
Cell b
4.1129
Å
Cell c
5.9054
Å
α angle
85.43
°
β angle
106.43
°
γ angle
126.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoGaH6
Ho
1.00 · 12.5%
Ga
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2238
eV/atom
Formation energy
-0.1497
eV/atom
Corrected total energy
-28.2437
eV
Raw total energy
-28.2437
eV

Electronic Structure

Indirect band gap
0.3348
eV
Direct band gap
1.6789
eV
DOS at Fermi level
0.0406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_271_spg2

Decomposition

HoH11 HoH3 Ga

Computed at

2025-05-28 02:17:36

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: agm079401094).

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 agm079401094
data_agm079401094
_cell_length_a     4.90668
_cell_length_b     4.11288
_cell_length_c     5.90541
_cell_angle_alpha  85.43193
_cell_angle_beta   106.43384
_cell_angle_gamma  126.70593
_cell_volume       91.01835
_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 0.24292 0.47630 0.59344 1.00000
  Ga1 Ga 0.58578 0.11521 0.95914 1.00000
  H1 H 0.40944 0.46265 0.27233 1.00000
  H2 H 0.60327 0.57940 0.35751 1.00000
  H3 H 0.74092 0.10974 0.69476 1.00000
  H4 H 0.09988 0.87982 0.50568 1.00000
  H5 H 0.64761 0.56723 0.90467 1.00000
  H6 H 0.92019 0.30966 0.21247 1.00000
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