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Ba2BiSb

Alexandria ALEX

Alex-ID: agm005777686 · Space group: Amm2 (#38)

Basic Information

Formula
Ba2BiSb
Alex-ID
agm005777686
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
336.40
ų
Cell a
4.8624
Å
Cell b
7.4697
Å
Cell c
9.5759
Å
α angle
90.00
°
β angle
104.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2BiSb
Ba
4.00 · 50.0%
Bi
2.00 · 25.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.8652
eV/atom
Corrected total energy
-30.6193
eV
Raw total energy
-30.6193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0368
eV
DOS at Fermi level
3.9396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_977_spg63

Decomposition

Ba5(BiSb)2 Ba5Sb4 Ba2Bi3

Computed at

2023-07-13 10:19:58.877241

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: agm005777686).

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 agm005777686
data_agm005777686
_cell_length_a     4.86241
_cell_length_b     7.46966
_cell_length_c     9.57586
_cell_angle_alpha  90.00000
_cell_angle_beta   104.70778
_cell_angle_gamma  90.00000
_cell_volume       336.40473
_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 0.72474 0.00000 0.44948 1.00000
  Ba2 Ba 0.67896 0.50000 0.35793 1.00000
  Ba3 Ba 0.93482 0.50000 0.86964 1.00000
  Ba4 Ba 0.47837 0.00000 0.95673 1.00000
  Bi1 Bi 0.31969 0.71001 0.63938 1.00000
  Bi2 Bi 0.31969 0.28999 0.63938 1.00000
  Sb1 Sb 0.08990 0.19824 0.17979 1.00000
  Sb2 Sb 0.08990 0.80176 0.17979 1.00000
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