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Al2In3Te4

Alexandria ALEX

Alex-ID: agm005649870 · Space group: C2/c (#15)

Basic Information

Formula
Al2In3Te4
Alex-ID
agm005649870
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
594.81
ų
Cell a
8.3069
Å
Cell b
9.0025
Å
Cell c
9.1553
Å
α angle
119.45
°
β angle
93.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2In3Te4
Al
4.00 · 22.2%
In
6.00 · 33.3%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
-0.1935
eV/atom
Corrected total energy
-60.2164
eV
Raw total energy
-60.2164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

AlInTe2 In

Computed at

2023-06-26 17:13:57.208312

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: agm005649870).

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 agm005649870
data_agm005649870
_cell_length_a     8.30685
_cell_length_b     9.00253
_cell_length_c     9.15528
_cell_angle_alpha  119.44958
_cell_angle_beta   93.40115
_cell_angle_gamma  90.00000
_cell_volume       594.80527
_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
  Al1 Al 0.51366 0.53915 0.38379 1.00000
  Al2 Al 0.98634 0.15536 0.61621 1.00000
  Al3 Al 0.48634 0.46085 0.61621 1.00000
  Al4 Al 0.01366 0.84464 0.38379 1.00000
  In1 In 0.17501 0.80603 0.76134 1.00000
  In2 In 0.32499 0.04469 0.23866 1.00000
  In3 In 0.82499 0.19397 0.23866 1.00000
  In4 In 0.67501 0.95531 0.76134 1.00000
  In5 In 0.75000 0.47767 1.00000 1.00000
  In6 In 0.25000 0.52233 0.00000 1.00000
  Te1 Te 0.51768 0.72453 0.92672 1.00000
  Te2 Te 0.98232 0.79781 0.07328 1.00000
  Te3 Te 0.48232 0.27547 0.07328 1.00000
  Te4 Te 0.01768 0.20219 0.92672 1.00000
  Te5 Te 0.83534 0.62675 0.43314 1.00000
  Te6 Te 0.66466 0.19362 0.56686 1.00000
  Te7 Te 0.16466 0.37325 0.56686 1.00000
  Te8 Te 0.33534 0.80638 0.43314 1.00000
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