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Ba8LiH4

Alexandria ALEX

Alex-ID: agm098049869 · Space group: Pm (#6)

Basic Information

Formula
Ba8LiH4
Alex-ID
agm098049869
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
529.29
ų
Cell a
4.3368
Å
Cell b
11.9835
Å
Cell c
11.6079
Å
α angle
118.67
°
β angle
90.02
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8LiH4
Ba
8.00 · 61.5%
Li
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.1889
eV/atom
Corrected total energy
-32.7105
eV
Raw total energy
-32.7105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
13.0407
Total magnetisation
0.2200
μB

Additional Information

Prototype ID

AB4C8_1119_spg8

Decomposition

BaLiH3 Ba BaH2

Computed at

2025-06-15 16:27:37

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: agm098049869).

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 agm098049869
data_agm098049869
_cell_length_a     4.33678
_cell_length_b     11.98351
_cell_length_c     11.60794
_cell_angle_alpha  118.67160
_cell_angle_beta   90.01935
_cell_angle_gamma  89.95036
_cell_volume       529.29298
_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 0.26866 0.92399 0.35008 1.00000
  Ba2 Ba 0.27246 0.25412 0.01217 1.00000
  Ba3 Ba 0.27168 0.58136 0.60313 1.00000
  Ba4 Ba 0.76938 0.95481 0.69340 1.00000
  Ba5 Ba 0.77021 0.24988 0.34061 1.00000
  Ba6 Ba 0.77217 0.57893 0.29647 1.00000
  Ba7 Ba 0.76618 0.68398 0.98924 1.00000
  Ba8 Ba 0.26770 0.27130 0.70078 1.00000
  Li1 Li 0.26479 0.93672 0.01243 1.00000
  H1 H 0.26576 0.82430 0.08048 1.00000
  H2 H 0.77000 0.21368 0.83110 1.00000
  H3 H 0.77192 0.49830 0.46691 1.00000
  H4 H 0.26908 0.02862 0.62322 1.00000
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