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BaCaSbH

Alexandria ALEX

Alex-ID: agm005191906 · Space group: P6_3mc (#186)

Basic Information

Formula
BaCaSbH
Alex-ID
agm005191906
Elements
4
Sites
8
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
263.75
ų
Cell a
5.1144
Å
Cell b
5.1144
Å
Cell c
11.6434
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaSbH
Ba
2.00 · 25.0%
Ca
2.00 · 25.0%
Sb
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.8357
eV/atom
Corrected total energy
-29.2593
eV
Raw total energy
-29.2593
eV

Electronic Structure

Indirect band gap
1.6569
eV
Direct band gap
1.6569
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_4_spg186

Decomposition

Ba2SbH Ca2SbH

Computed at

2022-07-10 12:27:20.494211

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: agm005191906).

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 agm005191906
data_agm005191906
_cell_length_a     5.11437
_cell_length_b     5.11437
_cell_length_c     11.64342
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       263.75156
_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 0.33333 0.66667 0.92336 1.00000
  Ba2 Ba 0.66667 0.33333 0.42336 1.00000
  Ca1 Ca 0.00000 0.00000 0.17001 1.00000
  Ca2 Ca 0.00000 0.00000 0.67001 1.00000
  Sb1 Sb 0.66667 0.33333 0.74237 1.00000
  Sb2 Sb 0.33333 0.66667 0.24237 1.00000
  H1 H 0.00000 0.00000 0.47657 1.00000
  H2 H 0.00000 0.00000 0.97657 1.00000
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