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LiPm3Tl4

Alexandria ALEX

Alex-ID: agm005955596 · Space group: I4/mmm (#139)

Basic Information

Formula
LiPm3Tl4
Alex-ID
agm005955596
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.90
ų
Cell a
5.2899
Å
Cell b
5.2899
Å
Cell c
8.7022
Å
α angle
107.69
°
β angle
107.69
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm3Tl4
Tl
4.00 · 50.0%
Pm
3.00 · 37.5%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.3532
eV/atom
Corrected total energy
-28.4561
eV
Raw total energy
-28.4561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0547
eV
DOS at Fermi level
5.4844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

LiPmTl2 PmTl

Computed at

2023-10-20 01:47:40

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: agm005955596).

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 agm005955596
data_agm005955596
_cell_length_a     5.28988
_cell_length_b     5.28986
_cell_length_c     8.70217
_cell_angle_alpha  107.68954
_cell_angle_beta   107.69147
_cell_angle_gamma  89.95130
_cell_volume       219.89911
_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
  Tl1 Tl 0.38185 0.38155 0.76380 1.00000
  Tl2 Tl 0.61815 0.61845 0.23620 1.00000
  Tl3 Tl 0.11842 0.11814 0.23621 1.00000
  Tl4 Tl 0.88158 0.88186 0.76379 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.74267 0.24269 0.48506 1.00000
  Pm3 Pm 0.25733 0.75731 0.51494 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
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