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Al2In2Te

Alexandria ALEX

Alex-ID: agm002953886 · Space group: P4/mbm (#127)

Basic Information

Formula
Al2In2Te
Alex-ID
agm002953886
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
242.15
ų
Cell a
8.3310
Å
Cell b
8.3310
Å
Cell c
3.4888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2In2Te
Te
2.00 · 20.0%
Al
4.00 · 40.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3033
eV/atom
Formation energy
0.1496
eV/atom
Corrected total energy
-30.8484
eV
Raw total energy
-30.8484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Al In AlTe

Computed at

2017-11-06 23:33:44

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: agm002953886).

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 agm002953886
data_agm002953886
_cell_length_a     8.33104
_cell_length_b     8.33104
_cell_length_c     3.48881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.14541
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.38326 0.88326 0.00000 1.00000
  Al2 Al 0.88326 0.61674 0.00000 1.00000
  Al3 Al 0.61674 0.11674 0.00000 1.00000
  Al4 Al 0.11674 0.38326 0.00000 1.00000
  In1 In 0.18330 0.68330 0.50000 1.00000
  In2 In 0.68330 0.81670 0.50000 1.00000
  In3 In 0.81670 0.31670 0.50000 1.00000
  In4 In 0.31670 0.18330 0.50000 1.00000
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