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LaNd3(TlS2)4

Alexandria ALEX

Alex-ID: agm044267378 · Space group: R-3m (#166)

Basic Information

Formula
LaNd3(TlS2)4
Alex-ID
agm044267378
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
459.02
ų
Cell a
8.9191
Å
Cell b
8.9191
Å
Cell c
8.9191
Å
α angle
56.32
°
β angle
56.32
°
γ angle
56.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd3(TlS2)4
La
1.00 · 6.3%
Nd
3.00 · 18.8%
Tl
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.8029
eV/atom
Corrected total energy
-90.5758
eV
Raw total energy
-85.2681
eV

Electronic Structure

Indirect band gap
1.7284
eV
Direct band gap
1.8174
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LaNd2(TlS2)3 NdTlS2

Computed at

2025-01-19 10:21:24

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: agm044267378).

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 agm044267378
data_agm044267378
_cell_length_a     8.91913
_cell_length_b     8.91913
_cell_length_c     8.91913
_cell_angle_alpha  56.32173
_cell_angle_beta   56.32173
_cell_angle_gamma  56.32173
_cell_volume       459.01925
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  S1 S 0.23656 0.23656 0.73144 1.00000
  S2 S 0.73144 0.23656 0.23656 1.00000
  S3 S 0.26527 0.26527 0.26527 1.00000
  S4 S 0.23656 0.73144 0.23656 1.00000
  S5 S 0.76344 0.26856 0.76344 1.00000
  S6 S 0.73473 0.73473 0.73473 1.00000
  S7 S 0.26856 0.76344 0.76344 1.00000
  S8 S 0.76344 0.76344 0.26856 1.00000
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