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Li2YAlTe4

Alexandria ALEX

Alex-ID: agm004869079 · Space group: Imma (#74)

Basic Information

Formula
Li2YAlTe4
Alex-ID
agm004869079
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
430.99
ų
Cell a
8.4838
Å
Cell b
8.4838
Å
Cell c
8.6585
Å
α angle
120.69
°
β angle
120.69
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2YAlTe4
Li
4.00 · 25.0%
Y
2.00 · 12.5%
Al
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-0.9139
eV/atom
Corrected total energy
-67.8276
eV
Raw total energy
-67.8276
eV

Electronic Structure

Indirect band gap
0.0311
eV
Direct band gap
0.0311
eV
DOS at Fermi level
1.4835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

LiYTe2 LiAlTe2

Computed at

2023-01-26 04:33:16.305849

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: agm004869079).

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 agm004869079
data_agm004869079
_cell_length_a     8.48375
_cell_length_b     8.48375
_cell_length_c     8.65852
_cell_angle_alpha  120.68669
_cell_angle_beta   120.68671
_cell_angle_gamma  90.08915
_cell_volume       430.98643
_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
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 1.00000 0.50000 1.00000
  Li3 Li 1.00000 0.00000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 1.00000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 1.00000 1.00000 1.00000 1.00000
  Te1 Te 0.25705 0.76167 0.00938 1.00000
  Te2 Te 0.73832 0.24295 0.49062 1.00000
  Te3 Te 0.26167 0.75705 0.50939 1.00000
  Te4 Te 0.74295 0.23833 0.99062 1.00000
  Te5 Te 0.74415 0.75577 0.97428 1.00000
  Te6 Te 0.74423 0.75585 0.52571 1.00000
  Te7 Te 0.25577 0.24414 0.47428 1.00000
  Te8 Te 0.25585 0.24423 0.02572 1.00000
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