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BaSb2

Alexandria ALEX

Alex-ID: agm005482129 · Space group: Cmcm (#63)

Basic Information

Formula
BaSb2
Alex-ID
agm005482129
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
232.70
ų
Cell a
6.8384
Å
Cell b
6.8384
Å
Cell c
7.0226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSb2
Ba
2.00 · 33.3%
Sb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-0.6245
eV/atom
Corrected total energy
-24.0823
eV
Raw total energy
-24.0823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
0.9888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_378_spg63

Decomposition

BaSb2

Computed at

2023-03-21 19:22:52.831807

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: agm005482129).

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 agm005482129
data_agm005482129
_cell_length_a     6.83836
_cell_length_b     6.83836
_cell_length_c     7.02258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.87980
_cell_volume       232.69890
_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 0.85233 0.14767 0.75000 1.00000
  Ba2 Ba 0.14767 0.85233 0.25000 1.00000
  Sb1 Sb 0.15100 0.84900 0.75000 1.00000
  Sb2 Sb 0.54675 0.45325 0.75000 1.00000
  Sb3 Sb 0.45325 0.54675 0.25000 1.00000
  Sb4 Sb 0.84900 0.15100 0.25000 1.00000
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