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BaLiGaH4

Alexandria ALEX

Alex-ID: agm095134142 · Space group: P31c (#159)

Basic Information

Formula
BaLiGaH4
Alex-ID
agm095134142
Elements
4
Sites
14
Space group
P31c (#159)
Crystal system
trigonal
Volume
204.40
ų
Cell a
4.6214
Å
Cell b
4.6214
Å
Cell c
11.0525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiGaH4
Ba
2.00 · 14.3%
Li
2.00 · 14.3%
Ga
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
-0.3451
eV/atom
Corrected total energy
-44.4813
eV
Raw total energy
-44.4813
eV

Electronic Structure

Indirect band gap
0.6474
eV
Direct band gap
0.9822
eV
DOS at Fermi level
-0.0414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_949_spg186

Decomposition

Ba(GaH)2 BaLiH3 Ba(GaH4)2 LiH

Computed at

2025-05-28 01:22:09

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: agm095134142).

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 agm095134142
data_agm095134142
_cell_length_a     4.62144
_cell_length_b     4.62144
_cell_length_c     11.05253
_cell_angle_alpha  90.00028
_cell_angle_beta   89.99972
_cell_angle_gamma  59.98605
_cell_volume       204.40243
_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 0.99913 0.00056 0.33350 1.00000
  Ba2 Ba 0.99944 0.00087 0.83350 1.00000
  Li1 Li 0.33259 0.33394 0.60640 1.00000
  Li2 Li 0.66606 0.66741 0.10640 1.00000
  Ga1 Ga 0.33272 0.33408 0.08269 1.00000
  Ga2 Ga 0.66592 0.66728 0.58269 1.00000
  H1 H 0.48174 0.99947 0.99065 1.00000
  H2 H 0.51692 0.48152 0.49072 1.00000
  H3 H 0.99806 0.51998 0.99067 1.00000
  H4 H 0.48002 0.00194 0.49067 1.00000
  H5 H 0.51848 0.48308 0.99072 1.00000
  H6 H 0.00053 0.51826 0.49065 1.00000
  H7 H 0.33277 0.33422 0.77091 1.00000
  H8 H 0.66578 0.66723 0.27091 1.00000
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