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Ba2InBiTe5

Alexandria ALEX

Alex-ID: agm005160759 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2InBiTe5
Alex-ID
agm005160759
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
687.98
ų
Cell a
4.6488
Å
Cell b
10.7032
Å
Cell c
14.1649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2InBiTe5
Ba
4.00 · 22.2%
In
2.00 · 11.1%
Bi
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9698
eV/atom
Corrected total energy
-69.8652
eV
Raw total energy
-69.8652
eV

Electronic Structure

Indirect band gap
0.7740
eV
Direct band gap
0.8023
eV
DOS at Fermi level
-0.1327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Ba2InBiTe5

Computed at

2023-01-07 23:00:12.953770

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: agm005160759).

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 agm005160759
data_agm005160759
_cell_length_a     4.64882
_cell_length_b     10.70322
_cell_length_c     14.16485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.54282
_cell_volume       687.98435
_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 0.87322 0.74644 0.81121 1.00000
  Ba2 Ba 0.11320 0.22640 0.68344 1.00000
  Ba3 Ba 0.12678 0.25356 0.31121 1.00000
  Ba4 Ba 0.88680 0.77360 0.18344 1.00000
  In1 In 0.56382 0.12764 0.94221 1.00000
  In2 In 0.43618 0.87236 0.44221 1.00000
  Bi1 Bi 0.78497 0.56995 0.52243 1.00000
  Bi2 Bi 0.21503 0.43005 0.02243 1.00000
  Te1 Te 0.35723 0.71447 0.99956 1.00000
  Te2 Te 0.69170 0.38341 0.86399 1.00000
  Te3 Te 0.49744 0.99488 0.77102 1.00000
  Te4 Te 0.28174 0.56349 0.67060 1.00000
  Te5 Te 0.95032 0.90064 0.55950 1.00000
  Te6 Te 0.64277 0.28553 0.49956 1.00000
  Te7 Te 0.30830 0.61659 0.36399 1.00000
  Te8 Te 0.50256 0.00512 0.27102 1.00000
  Te9 Te 0.71826 0.43651 0.17060 1.00000
  Te10 Te 0.04968 0.09936 0.05950 1.00000
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