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Ba2SbTe

Alexandria ALEX

Alex-ID: agm005757517 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2SbTe
Alex-ID
agm005757517
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
339.29
ų
Cell a
4.9344
Å
Cell b
5.0463
Å
Cell c
13.8576
Å
α angle
100.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SbTe
Ba
4.00 · 50.0%
Sb
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-1.2937
eV/atom
Corrected total energy
-32.5684
eV
Raw total energy
-32.5684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0424
eV
DOS at Fermi level
5.4927
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

BaSb BaTe

Computed at

2023-07-13 10:26:13.149066

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: agm005757517).

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 agm005757517
data_agm005757517
_cell_length_a     4.93438
_cell_length_b     5.04630
_cell_length_c     13.85758
_cell_angle_alpha  100.49078
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.29101
_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 0.68323 0.36647 1.00000
  Ba2 Ba 0.25000 0.31677 0.63353 1.00000
  Ba3 Ba 0.75000 0.93879 0.87757 1.00000
  Ba4 Ba 0.25000 0.06121 0.12243 1.00000
  Sb1 Sb 0.25000 0.45570 0.91141 1.00000
  Sb2 Sb 0.75000 0.54430 0.08859 1.00000
  Te1 Te 0.25000 0.18801 0.37601 1.00000
  Te2 Te 0.75000 0.81199 0.62399 1.00000
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