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La2Y(TlTe2)3

Alexandria ALEX

Alex-ID: agm027449348 · Space group: C2/m (#12)

Basic Information

Formula
La2Y(TlTe2)3
Alex-ID
agm027449348
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.69
ų
Cell a
10.7584
Å
Cell b
10.7584
Å
Cell c
9.7315
Å
α angle
72.65
°
β angle
107.35
°
γ angle
155.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Y(TlTe2)3
La
2.00 · 16.7%
Y
1.00 · 8.3%
Tl
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.1236
eV/atom
Corrected total energy
-55.7506
eV
Raw total energy
-55.7506
eV

Electronic Structure

Indirect band gap
1.1341
eV
Direct band gap
1.2486
eV
DOS at Fermi level
-0.0017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

LaTlTe2 YTlTe2

Computed at

2024-12-12 11:13:06

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: agm027449348).

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 agm027449348
data_agm027449348
_cell_length_a     10.75839
_cell_length_b     10.75839
_cell_length_c     9.73145
_cell_angle_alpha  72.65383
_cell_angle_beta   107.34617
_cell_angle_gamma  155.33042
_cell_volume       447.69131
_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 0.16405 0.83595 0.33049 1.00000
  La2 La 0.83595 0.16405 0.66951 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.16724 0.83276 0.83522 1.00000
  Tl3 Tl 0.83276 0.16724 0.16478 1.00000
  Te1 Te 0.65532 0.34468 0.09337 1.00000
  Te2 Te 0.32661 0.67339 0.43058 1.00000
  Te3 Te 0.34468 0.65532 0.90663 1.00000
  Te4 Te 0.99708 0.00292 0.77737 1.00000
  Te5 Te 0.00292 0.99708 0.22263 1.00000
  Te6 Te 0.67339 0.32661 0.56942 1.00000
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