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BaSiH6

Alexandria ALEX

Alex-ID: agm080271159 · Space group: P1 (#1)

Basic Information

Formula
BaSiH6
Alex-ID
agm080271159
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.26
ų
Cell a
6.6643
Å
Cell b
4.4102
Å
Cell c
4.5797
Å
α angle
66.86
°
β angle
55.57
°
γ angle
68.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSiH6
Ba
1.00 · 12.5%
Si
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-0.2330
eV/atom
Corrected total energy
-28.6483
eV
Raw total energy
-28.6483
eV

Electronic Structure

Indirect band gap
2.1656
eV
Direct band gap
2.2059
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1814_spg8

Decomposition

BaSiH6

Computed at

2025-06-26 23:15:55

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: agm080271159).

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 agm080271159
data_agm080271159
_cell_length_a     6.66432
_cell_length_b     4.41023
_cell_length_c     4.57973
_cell_angle_alpha  66.85971
_cell_angle_beta   55.57427
_cell_angle_gamma  68.56906
_cell_volume       100.26002
_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 0.36105 0.48200 0.40140 1.00000
  Si1 Si 0.97269 0.94450 0.05656 1.00000
  H1 H 0.32165 0.13054 0.06446 1.00000
  H2 H 0.71640 0.91623 0.14936 1.00000
  H3 H 0.63015 0.34096 0.73693 1.00000
  H4 H 0.68460 0.50160 0.63123 1.00000
  H5 H 0.90811 0.85593 0.45583 1.00000
  H6 H 0.90535 0.32824 0.00423 1.00000
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