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La3Pr(TlTe2)4

Alexandria ALEX

Alex-ID: agm045470249 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La3Pr(TlTe2)4
Alex-ID
agm045470249
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
610.47
ų
Cell a
9.7565
Å
Cell b
9.7565
Å
Cell c
9.7565
Å
α angle
56.95
°
β angle
56.95
°
γ angle
56.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr(TlTe2)4
La
3.00 · 18.8%
Pr
1.00 · 6.3%
Tl
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.1362
eV/atom
Corrected total energy
-72.3442
eV
Raw total energy
-72.3442
eV

Electronic Structure

Indirect band gap
0.9789
eV
Direct band gap
1.1104
eV
DOS at Fermi level
-0.0052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

La2Pr(TlTe2)3 LaTlTe2

Computed at

2025-01-01 10:25:07

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: agm045470249).

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 agm045470249
data_agm045470249
_cell_length_a     9.75651
_cell_length_b     9.75651
_cell_length_c     9.75651
_cell_angle_alpha  56.94770
_cell_angle_beta   56.94770
_cell_angle_gamma  56.94770
_cell_volume       610.47194
_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 0.50000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.73961 0.24253 0.73961 1.00000
  Te2 Te 0.73961 0.73961 0.24253 1.00000
  Te3 Te 0.75930 0.75930 0.75930 1.00000
  Te4 Te 0.24253 0.73961 0.73961 1.00000
  Te5 Te 0.75747 0.26039 0.26039 1.00000
  Te6 Te 0.24070 0.24070 0.24070 1.00000
  Te7 Te 0.26039 0.26039 0.75747 1.00000
  Te8 Te 0.26039 0.75747 0.26039 1.00000
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