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Ho3Ga2H

Alexandria ALEX

Alex-ID: agm003418211 · Space group: C2/c (#15)

Basic Information

Formula
Ho3Ga2H
Alex-ID
agm003418211
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
260.08
ų
Cell a
6.0094
Å
Cell b
8.1007
Å
Cell c
6.2663
Å
α angle
101.99
°
β angle
118.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Ga2H
Ho
6.00 · 50.0%
Ga
4.00 · 33.3%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.5130
eV/atom
Corrected total energy
-52.2235
eV
Raw total energy
-52.2235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
8.5327
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_1139_spg15

Decomposition

HoGa Ho3Ga2 HoH2

Computed at

2022-02-13 08:23:00.477479

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: agm003418211).

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 agm003418211
data_agm003418211
_cell_length_a     6.00944
_cell_length_b     8.10069
_cell_length_c     6.26628
_cell_angle_alpha  101.99270
_cell_angle_beta   118.65314
_cell_angle_gamma  90.00000
_cell_volume       260.07718
_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 0.37534 0.25000 1.00000 1.00000
  Ho2 Ho 0.62466 0.75000 0.00000 1.00000
  Ho3 Ho 0.02105 0.15239 0.29468 1.00000
  Ho4 Ho 0.72637 0.34761 0.70532 1.00000
  Ho5 Ho 0.27363 0.65239 0.29468 1.00000
  Ho6 Ho 0.97895 0.84761 0.70532 1.00000
  Ga1 Ga 0.79066 0.51117 0.31374 1.00000
  Ga2 Ga 0.52308 0.01117 0.31374 1.00000
  Ga3 Ga 0.47692 0.98883 0.68626 1.00000
  Ga4 Ga 0.20934 0.48883 0.68626 1.00000
  H1 H 0.97639 0.75000 0.00000 1.00000
  H2 H 0.02361 0.25000 1.00000 1.00000
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