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Ba(SbTe2)2

Alexandria ALEX

Alex-ID: agm003454175 · Space group: Fdd2 (#43)

Basic Information

Formula
Ba(SbTe2)2
Alex-ID
agm003454175
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
549.04
ų
Cell a
8.7727
Å
Cell b
8.7726
Å
Cell c
9.1261
Å
α angle
107.48
°
β angle
107.44
°
γ angle
112.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(SbTe2)2
Ba
2.00 · 14.3%
Sb
4.00 · 28.6%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-0.5103
eV/atom
Corrected total energy
-52.6126
eV
Raw total energy
-52.6126
eV

Electronic Structure

Indirect band gap
1.0686
eV
Direct band gap
1.1906
eV
DOS at Fermi level
-0.0168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_191_spg122

Decomposition

Sb2Te3 BaTe

Computed at

2022-02-19 11:10:33.025936

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: agm003454175).

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 agm003454175
data_agm003454175
_cell_length_a     8.77273
_cell_length_b     8.77263
_cell_length_c     9.12607
_cell_angle_alpha  107.47574
_cell_angle_beta   107.43613
_cell_angle_gamma  112.07880
_cell_volume       549.04086
_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 0.25999 0.75998 0.50000 1.00000
  Ba2 Ba 0.01062 0.01063 0.99999 1.00000
  Sb1 Sb 0.60165 0.40264 0.78009 1.00000
  Sb2 Sb 0.62254 0.82153 0.21992 1.00000
  Sb3 Sb 0.65253 0.35159 0.28024 1.00000
  Sb4 Sb 0.07137 0.37230 0.71977 1.00000
  Te1 Te 0.97380 0.25783 0.35955 1.00000
  Te2 Te 0.38251 0.50096 0.24020 1.00000
  Te3 Te 0.89829 0.61427 0.64045 1.00000
  Te4 Te 0.75079 0.13217 0.73979 1.00000
  Te5 Te 0.39238 0.01099 0.26021 1.00000
  Te6 Te 0.26076 0.14232 0.75978 1.00000
  Te7 Te 0.50833 0.72419 0.85976 1.00000
  Te8 Te 0.86443 0.64858 0.14025 1.00000
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