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Ba(InTe2)2

Alexandria ALEX

Alex-ID: agm003258348 · Space group: I422 (#97)

Basic Information

Formula
Ba(InTe2)2
Alex-ID
agm003258348
Elements
3
Sites
7
Space group
I422 (#97)
Crystal system
tetragonal
Volume
273.18
ų
Cell a
7.1382
Å
Cell b
7.1382
Å
Cell c
7.1382
Å
α angle
104.61
°
β angle
104.61
°
γ angle
119.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(InTe2)2
Ba
1.00 · 14.3%
In
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.7582
eV/atom
Corrected total energy
-25.3364
eV
Raw total energy
-25.3364
eV

Electronic Structure

Indirect band gap
1.1002
eV
Direct band gap
1.4382
eV
DOS at Fermi level
-0.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

Ba(InTe2)2

Computed at

2021-12-03 06:21:53.220427

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: agm003258348).

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 agm003258348
data_agm003258348
_cell_length_a     7.13820
_cell_length_b     7.13820
_cell_length_c     7.13820
_cell_angle_alpha  104.60693
_cell_angle_beta   104.60693
_cell_angle_gamma  119.71113
_cell_volume       273.18118
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.92938 0.07062 0.50000 1.00000
  Te2 Te 0.07062 0.57062 0.14124 1.00000
  Te3 Te 0.42938 0.92938 0.85876 1.00000
  Te4 Te 0.57062 0.42938 0.50000 1.00000
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