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Ba5Bi2TeAs

Alexandria ALEX

Alex-ID: agm005178450 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ba5Bi2TeAs
Alex-ID
agm005178450
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
434.31
ų
Cell a
5.7926
Å
Cell b
8.4878
Å
Cell c
10.2191
Å
α angle
114.54
°
β angle
106.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Bi2TeAs
Ba
5.00 · 55.6%
Bi
2.00 · 22.2%
Te
1.00 · 11.1%
As
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2450
eV/atom
Formation energy
-0.9270
eV/atom
Corrected total energy
-33.5100
eV
Raw total energy
-33.5100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7579
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Ba4Bi2Te Ba5Bi4 Ba5As4 BaTe

Computed at

2023-01-21 01:54:50.232510

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: agm005178450).

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 agm005178450
data_agm005178450
_cell_length_a     5.79261
_cell_length_b     8.48784
_cell_length_c     10.21909
_cell_angle_alpha  114.53780
_cell_angle_beta   106.46450
_cell_angle_gamma  90.00000
_cell_volume       434.31339
_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 0.63887 0.88391 0.27774 1.00000
  Ba2 Ba 0.36113 0.11609 0.72226 1.00000
  Ba3 Ba 0.36113 0.60616 0.72226 1.00000
  Ba4 Ba 0.63887 0.39384 0.27774 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.19746 0.19746 0.39492 1.00000
  Bi2 Bi 0.80254 0.80254 0.60508 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
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