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HoGa2H7

Alexandria ALEX

Alex-ID: agm006201225 · Space group: Cm (#8)

Basic Information

Formula
HoGa2H7
Alex-ID
agm006201225
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
99.44
ų
Cell a
6.1970
Å
Cell b
6.1978
Å
Cell c
5.9865
Å
α angle
138.66
°
β angle
41.34
°
γ angle
120.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoGa2H7
H
7.00 · 70.0%
Ho
1.00 · 10.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1801
eV/atom
Formation energy
-0.1230
eV/atom
Corrected total energy
-34.5453
eV
Raw total energy
-34.5453
eV

Electronic Structure

Indirect band gap
0.1467
eV
Direct band gap
0.1467
eV
DOS at Fermi level
0.1729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_811_spg12

Decomposition

HoH11 HoH3 Ga

Computed at

2023-11-18 09:19:56

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: agm006201225).

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 agm006201225
data_agm006201225
_cell_length_a     6.19695
_cell_length_b     6.19781
_cell_length_c     5.98646
_cell_angle_alpha  138.65624
_cell_angle_beta   41.33506
_cell_angle_gamma  120.42263
_cell_volume       99.44258
_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
  H1 H 0.01195 0.92320 0.32356 1.00000
  H2 H 0.91789 0.79663 0.64485 1.00000
  H3 H 0.53208 0.41182 0.64586 1.00000
  H4 H 0.10307 0.22441 0.11403 1.00000
  H5 H 0.56965 0.75931 0.54077 1.00000
  H6 H 0.40576 0.31714 0.32321 1.00000
  H7 H 0.80439 0.52507 0.89725 1.00000
  Ho1 Ho 0.02207 0.30708 0.89610 1.00000
  Ga1 Ga 0.28824 0.04049 0.03099 1.00000
  Ga2 Ga 0.57729 0.75224 0.05154 1.00000
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