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Al2Te

Alexandria ALEX

Alex-ID: agm005484620 · Space group: I4/mcm (#140)

Basic Information

Formula
Al2Te
Alex-ID
agm005484620
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
138.13
ų
Cell a
6.0137
Å
Cell b
6.0137
Å
Cell c
6.0137
Å
α angle
125.78
°
β angle
125.78
°
γ angle
80.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Te
Al
4.00 · 66.7%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2951
eV/atom
Formation energy
0.0389
eV/atom
Corrected total energy
-21.0323
eV
Raw total energy
-21.0323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
2.2167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2527_spg140

Decomposition

AlTe Al

Computed at

2023-03-18 04:09:29.250415

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: agm005484620).

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 agm005484620
data_agm005484620
_cell_length_a     6.01369
_cell_length_b     6.01369
_cell_length_c     6.01369
_cell_angle_alpha  125.78225
_cell_angle_beta   125.78225
_cell_angle_gamma  80.24632
_cell_volume       138.12636
_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 0.81794 0.31794 0.13588 1.00000
  Al2 Al 0.18206 0.68206 0.86412 1.00000
  Al3 Al 0.31794 0.18206 0.50000 1.00000
  Al4 Al 0.68206 0.81794 0.50000 1.00000
  Te1 Te 0.75000 0.75000 0.00000 1.00000
  Te2 Te 0.25000 0.25000 0.00000 1.00000
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