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La2AlTe

Alexandria ALEX

Alex-ID: agm005757587 · Space group: Cmcm (#63)

Basic Information

Formula
La2AlTe
Alex-ID
agm005757587
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
257.55
ų
Cell a
4.4342
Å
Cell b
4.6908
Å
Cell c
12.6025
Å
α angle
100.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2AlTe
La
4.00 · 50.0%
Al
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.9710
eV/atom
Corrected total energy
-41.2521
eV
Raw total energy
-41.2521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
7.4273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

LaAl LaTe

Computed at

2023-07-11 19:03:09.470755

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: agm005757587).

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 agm005757587
data_agm005757587
_cell_length_a     4.43422
_cell_length_b     4.69076
_cell_length_c     12.60249
_cell_angle_alpha  100.72554
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.55057
_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
  La1 La 0.75000 0.67667 0.35335 1.00000
  La2 La 0.25000 0.32333 0.64665 1.00000
  La3 La 0.75000 0.93755 0.87509 1.00000
  La4 La 0.25000 0.06245 0.12491 1.00000
  Al1 Al 0.25000 0.46589 0.93177 1.00000
  Al2 Al 0.75000 0.53411 0.06823 1.00000
  Te1 Te 0.25000 0.19217 0.38434 1.00000
  Te2 Te 0.75000 0.80783 0.61566 1.00000
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