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Ba6SbH5

Alexandria ALEX

Alex-ID: agm003676741 · Space group: C2/m (#12)

Basic Information

Formula
Ba6SbH5
Alex-ID
agm003676741
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.37
ų
Cell a
7.5285
Å
Cell b
7.6402
Å
Cell c
7.5031
Å
α angle
59.39
°
β angle
79.82
°
γ angle
69.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6SbH5
Ba
6.00 · 50.0%
Sb
1.00 · 8.3%
H
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1660
eV/atom
Formation energy
-0.4293
eV/atom
Corrected total energy
-37.0095
eV
Raw total energy
-37.0095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.3505
Total magnetisation
3.7878
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Ba2SbH Ba BaH2

Computed at

2022-04-09 21:32:51.552028

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: agm003676741).

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 agm003676741
data_agm003676741
_cell_length_a     7.52848
_cell_length_b     7.64022
_cell_length_c     7.50313
_cell_angle_alpha  59.39377
_cell_angle_beta   79.82328
_cell_angle_gamma  69.69428
_cell_volume       348.36623
_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 0.73980 0.09647 0.37404 1.00000
  Ba2 Ba 0.26020 0.52949 0.37404 1.00000
  Ba3 Ba 0.28162 0.26686 1.00000 1.00000
  Ba4 Ba 0.71838 0.73314 0.00000 1.00000
  Ba5 Ba 0.73980 0.47051 0.62596 1.00000
  Ba6 Ba 0.26020 0.90353 0.62596 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.15027 0.69945 1.00000
  H2 H 0.00000 0.33800 0.32400 1.00000
  H3 H 0.50000 0.50000 0.00000 1.00000
  H4 H 1.00000 0.66200 0.67600 1.00000
  H5 H 0.50000 0.84973 0.30055 1.00000
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