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Ba3GaH3

Alexandria ALEX

Alex-ID: agm006405015 · Space group: R-3 (#148)

Basic Information

Formula
Ba3GaH3
Alex-ID
agm006405015
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
432.36
ų
Cell a
9.5293
Å
Cell b
9.5293
Å
Cell c
9.5293
Å
α angle
47.63
°
β angle
47.63
°
γ angle
47.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3GaH3
Ba
6.00 · 42.9%
Ga
2.00 · 14.3%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-0.3475
eV/atom
Corrected total energy
-41.8990
eV
Raw total energy
-41.8990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
8.5522
Total magnetisation
0.5617
μB

Additional Information

Prototype ID

AB3C3_284_spg148

Decomposition

Ba4Ga Ba5(Ga3H)2 BaH2

Computed at

2024-02-27 10:46:13

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: agm006405015).

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 agm006405015
data_agm006405015
_cell_length_a     9.52930
_cell_length_b     9.52930
_cell_length_c     9.52930
_cell_angle_alpha  47.63011
_cell_angle_beta   47.63011
_cell_angle_gamma  47.63011
_cell_volume       432.36220
_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
  Ba1 Ba 0.90556 0.54736 0.25861 1.00000
  Ba2 Ba 0.54736 0.25861 0.90556 1.00000
  Ba3 Ba 0.25861 0.90556 0.54736 1.00000
  Ba4 Ba 0.74139 0.09444 0.45264 1.00000
  Ba5 Ba 0.45264 0.74139 0.09444 1.00000
  Ba6 Ba 0.09444 0.45264 0.74139 1.00000
  Ga1 Ga 0.33412 0.33412 0.33412 1.00000
  Ga2 Ga 0.66588 0.66588 0.66588 1.00000
  H1 H 0.13358 0.81647 0.44005 1.00000
  H2 H 0.44005 0.13358 0.81647 1.00000
  H3 H 0.81647 0.44005 0.13358 1.00000
  H4 H 0.18353 0.55995 0.86642 1.00000
  H5 H 0.55995 0.86642 0.18353 1.00000
  H6 H 0.86642 0.18353 0.55995 1.00000
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