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Al2Te3

Alexandria ALEX

Alex-ID: agm005253320 · Space group: Cc (#9)

Basic Information

Formula
Al2Te3
Alex-ID
agm005253320
Elements
2
Sites
10
Space group
Cc (#9)
Crystal system
monoclinic
Volume
333.12
ų
Cell a
7.4506
Å
Cell b
7.4506
Å
Cell c
8.0766
Å
α angle
63.84
°
β angle
63.84
°
γ angle
59.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Te3
Al
4.00 · 40.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.4254
eV/atom
Corrected total energy
-38.0866
eV
Raw total energy
-38.0866
eV

Electronic Structure

Indirect band gap
1.4025
eV
Direct band gap
1.4025
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_208_spg9

Decomposition

Al2Te3

Computed at

2023-04-21 04:30:13.106979

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: agm005253320).

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 agm005253320
data_agm005253320
_cell_length_a     7.45059
_cell_length_b     7.45059
_cell_length_c     8.07660
_cell_angle_alpha  63.84292
_cell_angle_beta   63.84292
_cell_angle_gamma  59.61180
_cell_volume       333.11892
_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 0.82340 0.01305 0.50388 1.00000
  Al2 Al 0.19303 0.32099 0.49529 1.00000
  Al3 Al 0.01305 0.82340 0.00388 1.00000
  Al4 Al 0.32099 0.19303 0.99529 1.00000
  Te1 Te 0.69862 0.86674 0.88991 1.00000
  Te2 Te 0.01819 0.22097 0.88098 1.00000
  Te3 Te 0.37650 0.55191 0.85499 1.00000
  Te4 Te 0.86674 0.69862 0.38991 1.00000
  Te5 Te 0.22097 0.01819 0.38098 1.00000
  Te6 Te 0.55191 0.37650 0.35499 1.00000
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