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Ba8In4Te

Alexandria ALEX

Alex-ID: agm097499533 · Space group: Cm (#8)

Basic Information

Formula
Ba8In4Te
Alex-ID
agm097499533
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
596.58
ų
Cell a
4.4218
Å
Cell b
12.6765
Å
Cell c
11.1246
Å
α angle
76.53
°
β angle
89.85
°
γ angle
100.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8In4Te
Ba
8.00 · 61.5%
In
4.00 · 30.8%
Te
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-0.4445
eV/atom
Corrected total energy
-35.3804
eV
Raw total energy
-35.3804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
12.9461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_639_spg1

Decomposition

BaIn Ba2In BaTe

Computed at

2025-06-16 04:17:04

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: agm097499533).

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 agm097499533
data_agm097499533
_cell_length_a     4.42183
_cell_length_b     12.67654
_cell_length_c     11.12455
_cell_angle_alpha  76.52506
_cell_angle_beta   89.84679
_cell_angle_gamma  100.00003
_cell_volume       596.58489
_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 0.63840 0.35239 0.13923 1.00000
  Ba2 Ba 0.28608 0.64681 0.18866 1.00000
  Ba3 Ba 0.29608 0.67115 0.54666 1.00000
  Ba4 Ba 0.47261 0.01983 0.82934 1.00000
  Ba5 Ba 0.45968 0.00225 0.25272 1.00000
  Ba6 Ba 0.07998 0.23175 0.48565 1.00000
  Ba7 Ba 0.64656 0.36550 0.76150 1.00000
  Ba8 Ba 0.82763 0.72762 0.84272 1.00000
  In1 In 0.06034 0.19523 0.99031 1.00000
  In2 In 0.21904 0.51207 0.91564 1.00000
  In3 In 0.69869 0.47166 0.42418 1.00000
  In4 In 0.91572 0.92849 0.55262 1.00000
  Te1 Te 0.89920 0.87526 0.07076 1.00000
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