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Ba2LiSiH

Alexandria ALEX

Alex-ID: agm007185752 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba2LiSiH
Alex-ID
agm007185752
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
268.65
ų
Cell a
4.7382
Å
Cell b
7.2358
Å
Cell c
8.2435
Å
α angle
71.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiSiH
Ba
4.00 · 40.0%
Li
2.00 · 20.0%
Si
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.3532
eV/atom
Corrected total energy
-32.3764
eV
Raw total energy
-32.3764
eV

Electronic Structure

Indirect band gap
0.3611
eV
Direct band gap
0.5037
eV
DOS at Fermi level
-0.1989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

BaLi2Si BaLiH3 Ba2Si

Computed at

2024-03-16 09:35:31.457845

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: agm007185752).

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 agm007185752
data_agm007185752
_cell_length_a     4.73817
_cell_length_b     7.23580
_cell_length_c     8.24354
_cell_angle_alpha  71.90654
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.65007
_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 0.25000 0.82917 0.39484 1.00000
  Ba2 Ba 0.25000 0.74470 0.94172 1.00000
  Ba3 Ba 0.75000 0.17083 0.60516 1.00000
  Ba4 Ba 0.75000 0.25530 0.05828 1.00000
  Li1 Li 0.75000 0.56848 0.31232 1.00000
  Li2 Li 0.25000 0.43152 0.68768 1.00000
  Si1 Si 0.75000 0.63164 0.68463 1.00000
  Si2 Si 0.25000 0.36836 0.31537 1.00000
  H1 H 0.75000 0.84134 0.15713 1.00000
  H2 H 0.25000 0.15866 0.84287 1.00000
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