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Ba(GaH)4

Alexandria ALEX

Alex-ID: agm098320972 · Space group: Fmmm (#69)

Basic Information

Formula
Ba(GaH)4
Alex-ID
agm098320972
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
147.23
ų
Cell a
5.2230
Å
Cell b
6.8770
Å
Cell c
5.1190
Å
α angle
78.84
°
β angle
59.82
°
γ angle
67.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(GaH)4
Ba
1.00 · 11.1%
Ga
4.00 · 44.4%
H
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2547
eV/atom
Formation energy
-0.0328
eV/atom
Corrected total energy
-27.2941
eV
Raw total energy
-27.2941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0580
eV
DOS at Fermi level
1.5609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_11_spg87

Decomposition

Ba(GaH4)2 Ba(GaH)2 Ga

Computed at

2025-04-29 16:50:13

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: agm098320972).

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 agm098320972
data_agm098320972
_cell_length_a     5.22300
_cell_length_b     6.87705
_cell_length_c     5.11902
_cell_angle_alpha  78.83550
_cell_angle_beta   59.82457
_cell_angle_gamma  67.85515
_cell_volume       147.22580
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.46556 0.70358 0.36371 1.00000
  Ga2 Ga 0.53444 0.29642 0.63629 1.00000
  Ga3 Ga 0.83179 0.70233 0.63865 1.00000
  Ga4 Ga 0.16821 0.29767 0.36135 1.00000
  H1 H 0.34935 0.56234 0.74243 1.00000
  H2 H 0.65065 0.43766 0.25757 1.00000
  H3 H 0.91383 0.43530 0.74213 1.00000
  H4 H 0.08617 0.56470 0.25787 1.00000
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