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Li2La(PrTl)2

Alexandria ALEX

Alex-ID: agm004552802 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2La(PrTl)2
Alex-ID
agm004552802
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.40
ų
Cell a
4.9973
Å
Cell b
4.9973
Å
Cell c
9.6165
Å
α angle
74.94
°
β angle
74.94
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2La(PrTl)2
Li
2.00 · 28.6%
La
1.00 · 14.3%
Pr
2.00 · 28.6%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.2216
eV/atom
Corrected total energy
-24.6065
eV
Raw total energy
-24.6065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9370
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Pr5Tl3 Li2PrTl La5Tl3 Pr

Computed at

2022-06-22 06:07:26.574901

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: agm004552802).

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 agm004552802
data_agm004552802
_cell_length_a     4.99727
_cell_length_b     4.99727
_cell_length_c     9.61651
_cell_angle_alpha  74.94017
_cell_angle_beta   74.94017
_cell_angle_gamma  60.00000
_cell_volume       198.39511
_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 0.60146 0.60146 0.19562 1.00000
  Li2 Li 0.39854 0.39854 0.80438 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.12764 0.12764 0.61707 1.00000
  Pr2 Pr 0.87236 0.87236 0.38293 1.00000
  Tl1 Tl 0.73778 0.73778 0.78665 1.00000
  Tl2 Tl 0.26222 0.26222 0.21335 1.00000
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