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Ho5(GaH)2

Alexandria ALEX

Alex-ID: agm006555342 · Space group: Imma (#74)

Basic Information

Formula
Ho5(GaH)2
Alex-ID
agm006555342
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
390.93
ų
Cell a
10.5377
Å
Cell b
10.5377
Å
Cell c
10.5377
Å
α angle
143.29
°
β angle
145.81
°
γ angle
51.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(GaH)2
Ho
10.00 · 55.6%
Ga
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2089
eV/atom
Formation energy
-0.3559
eV/atom
Corrected total energy
-77.2681
eV
Raw total energy
-77.2681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
15.9954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_630_spg9

Decomposition

Ho3Ga2 Ho HoH2

Computed at

2024-02-26 22:06:42

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: agm006555342).

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 agm006555342
data_agm006555342
_cell_length_a     10.53765
_cell_length_b     10.53765
_cell_length_c     10.53765
_cell_angle_alpha  143.29499
_cell_angle_beta   145.81227
_cell_angle_gamma  51.02920
_cell_volume       390.93435
_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 0.23249 0.22291 0.49049 1.00000
  Ho2 Ho 0.76751 0.25801 0.99042 1.00000
  Ho3 Ho 0.23242 0.72291 0.99042 1.00000
  Ho4 Ho 0.76758 0.75801 0.49049 1.00000
  Ho5 Ho 0.24231 0.13224 0.09133 1.00000
  Ho6 Ho 0.75769 0.84902 0.88993 1.00000
  Ho7 Ho 0.54091 0.63224 0.88993 1.00000
  Ho8 Ho 0.45909 0.34902 0.09133 1.00000
  Ho9 Ho 0.00036 0.99022 0.49057 1.00000
  Ho10 Ho 0.99964 0.49022 0.98986 1.00000
  Ga1 Ga 0.06168 0.61832 0.42392 1.00000
  Ga2 Ga 0.93832 0.36224 0.55664 1.00000
  Ga3 Ga 0.69440 0.11832 0.55664 1.00000
  Ga4 Ga 0.30560 0.86224 0.42392 1.00000
  H1 H 0.00000 0.99055 0.99055 1.00000
  H2 H 0.50000 0.49055 0.99055 1.00000
  H3 H 0.23177 0.24050 0.97227 1.00000
  H4 H 0.76823 0.74050 0.00872 1.00000
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