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Al3In3SnTe8

Alexandria ALEX

Alex-ID: agm011663000 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Al3In3SnTe8
Alex-ID
agm011663000
Elements
4
Sites
15
Space group
C2 (#5)
Crystal system
monoclinic
Volume
510.40
ų
Cell a
6.9977
Å
Cell b
6.9977
Å
Cell c
10.9979
Å
α angle
80.54
°
β angle
80.54
°
γ angle
75.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3In3SnTe8
Al
3.00 · 20.0%
In
3.00 · 20.0%
Sn
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-0.3023
eV/atom
Corrected total energy
-53.2159
eV
Raw total energy
-53.2159
eV

Electronic Structure

Indirect band gap
0.5510
eV
Direct band gap
0.5757
eV
DOS at Fermi level
-0.2096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_57_spg5

Decomposition

Al6SnTe10 AlInTe2 InTe SnTe

Computed at

2024-05-03 11:55:16.816072

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: agm011663000).

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 agm011663000
data_agm011663000
_cell_length_a     6.99774
_cell_length_b     6.99774
_cell_length_c     10.99786
_cell_angle_alpha  80.54250
_cell_angle_beta   80.54250
_cell_angle_gamma  75.68394
_cell_volume       510.40323
_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 0.16978 0.10836 0.73628 1.00000
  Al2 Al 0.89164 0.83022 0.26372 1.00000
  Al3 Al 0.14749 0.85251 0.00000 1.00000
  In1 In 0.66171 0.33829 0.00000 1.00000
  In2 In 0.36461 0.10548 0.26029 1.00000
  In3 In 0.89452 0.63539 0.73971 1.00000
  Sn1 Sn 0.65532 0.34468 0.50000 1.00000
  Te1 Te 0.76418 0.83299 0.04856 1.00000
  Te2 Te 0.24669 0.33615 0.52746 1.00000
  Te3 Te 0.27364 0.67295 0.21334 1.00000
  Te4 Te 0.77890 0.13112 0.72522 1.00000
  Te5 Te 0.16701 0.23582 0.95144 1.00000
  Te6 Te 0.66385 0.75331 0.47254 1.00000
  Te7 Te 0.86888 0.22110 0.27478 1.00000
  Te8 Te 0.32705 0.72636 0.78666 1.00000
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