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Li4Pm3Tl4

Alexandria ALEX

Alex-ID: agm003380979 · Space group: Immm (#71)

Basic Information

Formula
Li4Pm3Tl4
Alex-ID
agm003380979
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
273.05
ų
Cell a
3.5487
Å
Cell b
4.9677
Å
Cell c
15.7885
Å
α angle
80.91
°
β angle
83.54
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Pm3Tl4
Li
4.00 · 36.4%
Pm
3.00 · 27.3%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.2863
eV/atom
Corrected total energy
-34.5213
eV
Raw total energy
-34.5213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7441
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Li8Tl3 LiPmTl PmTl

Computed at

2022-02-09 04:18:06.839719

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: agm003380979).

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 agm003380979
data_agm003380979
_cell_length_a     3.54867
_cell_length_b     4.96772
_cell_length_c     15.78849
_cell_angle_alpha  80.91021
_cell_angle_beta   83.54300
_cell_angle_gamma  89.99307
_cell_volume       273.04924
_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 0.59398 0.09378 0.81365 1.00000
  Li2 Li 0.25861 0.25916 0.48101 1.00000
  Li3 Li 0.74142 0.74082 0.51899 1.00000
  Li4 Li 0.40605 0.90626 0.18636 1.00000
  Pm1 Pm 0.14384 0.64440 0.71277 1.00000
  Pm2 Pm 0.85618 0.35562 0.28723 1.00000
  Pm3 Pm 0.00002 0.00003 1.00000 1.00000
  Tl1 Tl 0.55141 0.55171 0.89756 1.00000
  Tl2 Tl 0.44863 0.44836 0.10241 1.00000
  Tl3 Tl 0.31495 0.81382 0.37045 1.00000
  Tl4 Tl 0.68506 0.18618 0.62957 1.00000
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