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Ba(TeI)2

Alexandria ALEX

Alex-ID: agm003022158 · Space group: P4/mbm (#127)

Basic Information

Formula
Ba(TeI)2
Alex-ID
agm003022158
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
380.62
ų
Cell a
8.9156
Å
Cell b
8.9156
Å
Cell c
4.7884
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(TeI)2
I
4.00 · 40.0%
Te
4.00 · 40.0%
Ba
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6766
eV/atom
Formation energy
-0.3962
eV/atom
Corrected total energy
-26.5743
eV
Raw total energy
-26.5743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Te BaI2

Computed at

2016-11-30 05:28:03

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: agm003022158).

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 agm003022158
data_agm003022158
_cell_length_a     8.91564
_cell_length_b     8.91564
_cell_length_c     4.78838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.62169
_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
  I1 I 0.36608 0.86608 0.00000 1.00000
  I2 I 0.86608 0.63392 0.00000 1.00000
  I3 I 0.63392 0.13392 0.00000 1.00000
  I4 I 0.13392 0.36608 0.00000 1.00000
  Te1 Te 0.18559 0.68559 0.50000 1.00000
  Te2 Te 0.68559 0.81441 0.50000 1.00000
  Te3 Te 0.81441 0.31441 0.50000 1.00000
  Te4 Te 0.31441 0.18559 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
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