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BaBiSb2Te

Alexandria ALEX

Alex-ID: agm001782913 · Space group: P4/mmm (#123)

Basic Information

Formula
BaBiSb2Te
Alex-ID
agm001782913
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
241.83
ų
Cell a
6.2221
Å
Cell b
6.2221
Å
Cell c
6.2466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBiSb2Te
Sb
2.00 · 40.0%
Te
1.00 · 20.0%
Bi
1.00 · 20.0%
Ba
1.00 · 20.0%

Energy & Stability

Energy above hull
1.5786
eV/atom
Formation energy
0.8594
eV/atom
Corrected total energy
-12.8931
eV
Raw total energy
-12.8931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4271
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

BiSb BaTe Sb

Computed at

2020-02-10 21:21:47

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: agm001782913).

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 agm001782913
data_agm001782913
_cell_length_a     6.22208
_cell_length_b     6.22208
_cell_length_c     6.24659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.83205
_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
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
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