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Li3PrTe3

Alexandria ALEX

Alex-ID: agm005957771 · Space group: R-3 (#148)

Basic Information

Formula
Li3PrTe3
Alex-ID
agm005957771
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
412.83
ų
Cell a
8.0176
Å
Cell b
8.0176
Å
Cell c
8.7418
Å
α angle
62.70
°
β angle
62.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3PrTe3
Li
6.00 · 42.9%
Pr
2.00 · 14.3%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.1749
eV/atom
Corrected total energy
-56.3492
eV
Raw total energy
-56.3492
eV

Electronic Structure

Indirect band gap
1.6523
eV
Direct band gap
2.1134
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_11_spg148

Decomposition

Pr2Te3 Li2Te

Computed at

2023-08-06 04:54:47.176914

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: agm005957771).

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 agm005957771
data_agm005957771
_cell_length_a     8.01759
_cell_length_b     8.01759
_cell_length_c     8.74182
_cell_angle_alpha  62.70471
_cell_angle_beta   62.70470
_cell_angle_gamma  60.00000
_cell_volume       412.82773
_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 0.43533 0.80294 0.63413 1.00000
  Li2 Li 0.80294 0.12759 0.63413 1.00000
  Li3 Li 0.12759 0.43533 0.63413 1.00000
  Li4 Li 0.87241 0.56467 0.36587 1.00000
  Li5 Li 0.19706 0.87241 0.36587 1.00000
  Li6 Li 0.56467 0.19706 0.36587 1.00000
  Pr1 Pr 0.33408 0.33408 0.99777 1.00000
  Pr2 Pr 0.66592 0.66592 0.00223 1.00000
  Te1 Te 0.26518 0.56431 0.25144 1.00000
  Te2 Te 0.91907 0.26518 0.25144 1.00000
  Te3 Te 0.56431 0.91907 0.25144 1.00000
  Te4 Te 0.43569 0.08093 0.74856 1.00000
  Te5 Te 0.08093 0.73482 0.74856 1.00000
  Te6 Te 0.73482 0.43569 0.74856 1.00000
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