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Ba3Si2H3

Alexandria ALEX

Alex-ID: agm006378166 · Space group: Cmmm (#65)

Basic Information

Formula
Ba3Si2H3
Alex-ID
agm006378166
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
219.42
ų
Cell a
13.4851
Å
Cell b
13.4851
Å
Cell c
4.5991
Å
α angle
70.30
°
β angle
70.30
°
γ angle
16.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Si2H3
Ba
3.00 · 37.5%
Si
2.00 · 25.0%
H
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-0.3643
eV/atom
Corrected total energy
-29.2477
eV
Raw total energy
-29.2477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_49_spg12

Decomposition

Ba3Si4 BaH2

Computed at

2024-02-24 10:23:21

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: agm006378166).

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 agm006378166
data_agm006378166
_cell_length_a     13.48509
_cell_length_b     13.48509
_cell_length_c     4.59906
_cell_angle_alpha  70.29550
_cell_angle_beta   70.29550
_cell_angle_gamma  16.20320
_cell_volume       219.42195
_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 0.33444 0.33444 0.83268 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ba3 Ba 0.66556 0.66556 0.16732 1.00000
  Si1 Si 0.77701 0.77701 0.44633 1.00000
  Si2 Si 0.22299 0.22299 0.55367 1.00000
  H1 H 0.91773 0.91773 0.66472 1.00000
  H2 H 0.08227 0.08227 0.33528 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
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