Navigation

HEAS Data Platform · Materials Science Database

Ba7(SbH)2

Alexandria ALEX

Alex-ID: agm006326466 · Space group: C2/m (#12)

Basic Information

Formula
Ba7(SbH)2
Alex-ID
agm006326466
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
534.44
ų
Cell a
8.3576
Å
Cell b
8.3576
Å
Cell c
7.9897
Å
α angle
80.52
°
β angle
80.52
°
γ angle
98.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7(SbH)2
Ba
7.00 · 63.6%
Sb
2.00 · 18.2%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2071
eV/atom
Formation energy
-0.4516
eV/atom
Corrected total energy
-33.1516
eV
Raw total energy
-33.1516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
7.5731
Total magnetisation
2.1080
μB

Additional Information

Prototype ID

A2B2C7_559_spg12

Decomposition

Ba2SbH Ba

Computed at

2024-02-24 03:35:24

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: agm006326466).

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 agm006326466
data_agm006326466
_cell_length_a     8.35759
_cell_length_b     8.35759
_cell_length_c     7.98969
_cell_angle_alpha  80.51820
_cell_angle_beta   80.51820
_cell_angle_gamma  98.29449
_cell_volume       534.43716
_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 0.44932 0.10479 0.25532 1.00000
  Ba2 Ba 0.89521 0.55068 0.74468 1.00000
  Ba3 Ba 0.55068 0.89521 0.74468 1.00000
  Ba4 Ba 0.10479 0.44932 0.25532 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Ba6 Ba 0.37434 0.37434 0.77091 1.00000
  Ba7 Ba 0.62566 0.62566 0.22909 1.00000
  Sb1 Sb 0.71359 0.28641 0.50000 1.00000
  Sb2 Sb 0.28641 0.71359 0.50000 1.00000
  H1 H 0.21656 0.21656 0.10159 1.00000
  H2 H 0.78344 0.78344 0.89841 1.00000
Get direct link