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Ba2BiTe

Alexandria ALEX

Alex-ID: agm005757670 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2BiTe
Alex-ID
agm005757670
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
350.44
ų
Cell a
4.9891
Å
Cell b
5.0947
Å
Cell c
14.0204
Å
α angle
100.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2BiTe
Ba
4.00 · 50.0%
Bi
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-1.2516
eV/atom
Corrected total energy
-31.7491
eV
Raw total energy
-31.7491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
6.0584
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

BaBi BaTe

Computed at

2023-07-13 16:24:57.179546

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: agm005757670).

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 agm005757670
data_agm005757670
_cell_length_a     4.98912
_cell_length_b     5.09469
_cell_length_c     14.02036
_cell_angle_alpha  100.46817
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.43893
_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 0.75000 0.68493 0.36987 1.00000
  Ba2 Ba 0.25000 0.31507 0.63013 1.00000
  Ba3 Ba 0.75000 0.93745 0.87490 1.00000
  Ba4 Ba 0.25000 0.06255 0.12510 1.00000
  Bi1 Bi 0.25000 0.45472 0.90944 1.00000
  Bi2 Bi 0.75000 0.54528 0.09056 1.00000
  Te1 Te 0.25000 0.18822 0.37643 1.00000
  Te2 Te 0.75000 0.81178 0.62357 1.00000
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