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La2YTe3

Alexandria ALEX

Alex-ID: agm026267486 · Space group: C2/m (#12)

Basic Information

Formula
La2YTe3
Alex-ID
agm026267486
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.03
ų
Cell a
10.0861
Å
Cell b
10.0861
Å
Cell c
9.0473
Å
α angle
76.87
°
β angle
103.13
°
γ angle
154.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2YTe3
La
4.00 · 33.3%
Y
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.5028
eV/atom
Corrected total energy
-69.5190
eV
Raw total energy
-69.5190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
7.8860
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_433_spg8

Decomposition

La4YTe5 YTe

Computed at

2025-04-01 23:48:31

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: agm026267486).

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 agm026267486
data_agm026267486
_cell_length_a     10.08606
_cell_length_b     10.08606
_cell_length_c     9.04734
_cell_angle_alpha  76.87211
_cell_angle_beta   103.12789
_cell_angle_gamma  154.23699
_cell_volume       389.03064
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.83708 0.16292 0.16758 1.00000
  La3 La 0.16292 0.83708 0.83242 1.00000
  La4 La 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.83374 0.16626 0.66736 1.00000
  Y2 Y 0.16626 0.83374 0.33264 1.00000
  Te1 Te 0.33112 0.66888 0.90436 1.00000
  Te2 Te 0.67063 0.32937 0.57498 1.00000
  Te3 Te 0.66888 0.33112 0.09564 1.00000
  Te4 Te 0.00552 0.99448 0.25300 1.00000
  Te5 Te 0.99448 0.00552 0.74700 1.00000
  Te6 Te 0.32937 0.67063 0.42502 1.00000
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