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LiCa2(YTe2)3

Alexandria ALEX

Alex-ID: agm004628962 · Space group: C2/m (#12)

Basic Information

Formula
LiCa2(YTe2)3
Alex-ID
agm004628962
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.09
ų
Cell a
7.5606
Å
Cell b
7.5606
Å
Cell c
7.7213
Å
α angle
99.41
°
β angle
99.41
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2(YTe2)3
Li
1.00 · 8.3%
Ca
2.00 · 16.7%
Y
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.4281
eV/atom
Corrected total energy
-61.2943
eV
Raw total energy
-61.2943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
3.4167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Li2CaTe2 Y5Te6 CaTe YTe

Computed at

2022-06-27 19:41:53.778818

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: agm004628962).

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 agm004628962
data_agm004628962
_cell_length_a     7.56061
_cell_length_b     7.56061
_cell_length_c     7.72128
_cell_angle_alpha  99.41025
_cell_angle_beta   99.41025
_cell_angle_gamma  120.03164
_cell_volume       361.08714
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.33466 0.66534 0.00000 1.00000
  Ca2 Ca 0.66534 0.33466 0.00000 1.00000
  Y1 Y 0.17026 0.82974 0.50000 1.00000
  Y2 Y 0.82974 0.17026 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.91743 0.59210 0.75058 1.00000
  Te2 Te 0.75907 0.75907 0.25309 1.00000
  Te3 Te 0.08257 0.40790 0.24942 1.00000
  Te4 Te 0.59210 0.91743 0.75058 1.00000
  Te5 Te 0.24093 0.24093 0.74691 1.00000
  Te6 Te 0.40790 0.08257 0.24942 1.00000
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