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Li(PmTl)3

Alexandria ALEX

Alex-ID: agm003545335 · Space group: C2/m (#12)

Basic Information

Formula
Li(PmTl)3
Alex-ID
agm003545335
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.77
ų
Cell a
6.9119
Å
Cell b
6.9119
Å
Cell c
8.8761
Å
α angle
93.54
°
β angle
93.54
°
γ angle
106.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PmTl)3
Li
2.00 · 14.3%
Pm
6.00 · 42.9%
Tl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
-0.2375
eV/atom
Corrected total energy
-49.8535
eV
Raw total energy
-49.8535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
12.1398
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_296_spg12

Decomposition

LiPmTl PmTl

Computed at

2022-04-27 11:23:30.245226

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: agm003545335).

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 agm003545335
data_agm003545335
_cell_length_a     6.91191
_cell_length_b     6.91191
_cell_length_c     8.87608
_cell_angle_alpha  93.53565
_cell_angle_beta   93.53565
_cell_angle_gamma  106.33838
_cell_volume       404.76693
_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 0.72476 0.72476 0.95951 1.00000
  Li2 Li 0.27524 0.27524 0.04049 1.00000
  Pm1 Pm 0.61832 0.61832 0.33837 1.00000
  Pm2 Pm 0.17666 0.82334 0.50000 1.00000
  Pm3 Pm 0.82334 0.17666 0.50000 1.00000
  Pm4 Pm 0.24966 0.75034 0.00000 1.00000
  Pm5 Pm 0.75034 0.24966 0.00000 1.00000
  Pm6 Pm 0.38168 0.38168 0.66163 1.00000
  Tl1 Tl 0.96183 0.96183 0.19937 1.00000
  Tl2 Tl 0.88182 0.55410 0.72501 1.00000
  Tl3 Tl 0.55410 0.88182 0.72501 1.00000
  Tl4 Tl 0.11818 0.44590 0.27499 1.00000
  Tl5 Tl 0.44590 0.11818 0.27499 1.00000
  Tl6 Tl 0.03817 0.03817 0.80063 1.00000
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