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Na2HoGaH8

Alexandria ALEX

Alex-ID: agm007260040 · Space group: P1 (#1)

Basic Information

Formula
Na2HoGaH8
Alex-ID
agm007260040
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
134.49
ų
Cell a
3.6667
Å
Cell b
5.9787
Å
Cell c
6.4721
Å
α angle
81.59
°
β angle
73.65
°
γ angle
90.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2HoGaH8
Na
2.00 · 16.7%
Ho
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
-0.2738
eV/atom
Corrected total energy
-39.4491
eV
Raw total energy
-39.4491
eV

Electronic Structure

Indirect band gap
2.8269
eV
Direct band gap
3.3927
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_313_spg2

Decomposition

NaH HoH3 NaGaH4

Computed at

2024-02-08 07:39:53

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: agm007260040).

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 agm007260040
data_agm007260040
_cell_length_a     3.66667
_cell_length_b     5.97873
_cell_length_c     6.47210
_cell_angle_alpha  81.59251
_cell_angle_beta   73.64635
_cell_angle_gamma  90.49868
_cell_volume       134.49213
_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
  Na1 Na 0.47084 0.44858 0.74277 1.00000
  Na2 Na 0.59124 0.58817 0.22667 1.00000
  Ho1 Ho 0.04889 0.06672 0.36033 1.00000
  Ga1 Ga 0.09365 0.91797 0.82367 1.00000
  H1 H 0.00708 0.70591 0.39811 1.00000
  H2 H 0.85151 0.68273 0.87078 1.00000
  H3 H 0.62458 0.99494 0.20618 1.00000
  H4 H 0.88443 0.12675 0.72427 1.00000
  H5 H 0.20066 0.35205 0.10251 1.00000
  H6 H 0.29074 0.95652 0.00215 1.00000
  H7 H 0.51955 0.27049 0.45272 1.00000
  H8 H 0.41688 0.88922 0.58983 1.00000
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