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Ba5Te4I

Alexandria ALEX

Alex-ID: agm065572147 · Space group: I4/m (#87)

Basic Information

Formula
Ba5Te4I
Alex-ID
agm065572147
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
440.84
ų
Cell a
8.6550
Å
Cell b
8.6550
Å
Cell c
8.6550
Å
α angle
99.57
°
β angle
99.57
°
γ angle
131.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Te4I
Ba
5.00 · 50.0%
Te
4.00 · 40.0%
I
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.7190
eV/atom
Corrected total energy
-40.9208
eV
Raw total energy
-40.9208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Ba6Te5I Ba3Te2I

Computed at

2024-11-09 04:59:17.050113

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: agm065572147).

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 agm065572147
data_agm065572147
_cell_length_a     8.65496
_cell_length_b     8.65496
_cell_length_c     8.65496
_cell_angle_alpha  99.57297
_cell_angle_beta   99.57297
_cell_angle_gamma  131.86617
_cell_volume       440.84242
_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 0.10314 0.31107 0.41421 1.00000
  Ba2 Ba 0.68893 0.10314 0.79207 1.00000
  Ba3 Ba 0.31107 0.89686 0.20793 1.00000
  Ba4 Ba 0.89686 0.68893 0.58579 1.00000
  Ba5 Ba 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.60327 0.79729 0.40056 1.00000
  Te2 Te 0.20271 0.60327 0.80598 1.00000
  Te3 Te 0.79729 0.39673 0.19402 1.00000
  Te4 Te 0.39673 0.20271 0.59944 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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