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Na(Ga3H)2

Alexandria ALEX

Alex-ID: agm097614396 · Space group: P1 (#1)

Basic Information

Formula
Na(Ga3H)2
Alex-ID
agm097614396
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
169.73
ų
Cell a
4.1834
Å
Cell b
5.6239
Å
Cell c
7.2677
Å
α angle
83.06
°
β angle
90.41
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Ga3H)2
Na
1.00 · 11.1%
Ga
6.00 · 66.7%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
0.0409
eV/atom
Corrected total energy
-25.6059
eV
Raw total energy
-25.6059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_938_spg12

Decomposition

NaGa4 NaGaH4 Ga

Computed at

2025-04-06 23:24:47

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: agm097614396).

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 agm097614396
data_agm097614396
_cell_length_a     4.18340
_cell_length_b     5.62388
_cell_length_c     7.26767
_cell_angle_alpha  83.05924
_cell_angle_beta   90.41352
_cell_angle_gamma  89.89167
_cell_volume       169.72788
_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 0.43920 0.27712 0.34670 1.00000
  Ga1 Ga 0.43154 0.42787 0.91360 1.00000
  Ga2 Ga 0.43756 0.74817 0.56851 1.00000
  Ga3 Ga 0.93770 0.82217 0.35149 1.00000
  Ga4 Ga 0.93705 0.48051 0.67097 1.00000
  Ga5 Ga 0.93353 0.61493 0.04976 1.00000
  Ga6 Ga 0.56720 0.02815 0.80627 1.00000
  H1 H 0.91580 0.90522 0.91980 1.00000
  H2 H 0.90041 0.19586 0.62289 1.00000
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