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LiLa2DyTe5

Alexandria ALEX

Alex-ID: agm005160372 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiLa2DyTe5
Alex-ID
agm005160372
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
562.65
ų
Cell a
4.4791
Å
Cell b
9.7085
Å
Cell c
13.2973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa2DyTe5
Li
2.00 · 11.1%
La
4.00 · 22.2%
Dy
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-1.4282
eV/atom
Corrected total energy
-89.8700
eV
Raw total energy
-89.8700
eV

Electronic Structure

Indirect band gap
0.5569
eV
Direct band gap
0.5569
eV
DOS at Fermi level
-0.1997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

LiDyTe2 La2Te3

Computed at

2023-01-16 03:35:31.472650

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: agm005160372).

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 agm005160372
data_agm005160372
_cell_length_a     4.47913
_cell_length_b     9.70849
_cell_length_c     13.29731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.33718
_cell_volume       562.64598
_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 0.55814 0.11627 0.96192 1.00000
  Li2 Li 0.44186 0.88373 0.46192 1.00000
  La1 La 0.87471 0.74942 0.80384 1.00000
  La2 La 0.10672 0.21344 0.68502 1.00000
  La3 La 0.12529 0.25058 0.30384 1.00000
  La4 La 0.89328 0.78656 0.18502 1.00000
  Dy1 Dy 0.80200 0.60400 0.50965 1.00000
  Dy2 Dy 0.19800 0.39600 0.00965 1.00000
  Te1 Te 0.36109 0.72217 0.99917 1.00000
  Te2 Te 0.68980 0.37959 0.84836 1.00000
  Te3 Te 0.49839 0.99679 0.78017 1.00000
  Te4 Te 0.28469 0.56938 0.66743 1.00000
  Te5 Te 0.95274 0.90548 0.56842 1.00000
  Te6 Te 0.63891 0.27783 0.49917 1.00000
  Te7 Te 0.31020 0.62041 0.34836 1.00000
  Te8 Te 0.50161 0.00321 0.28017 1.00000
  Te9 Te 0.71531 0.43062 0.16743 1.00000
  Te10 Te 0.04726 0.09452 0.06842 1.00000
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