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Li4Pr2Tl3

Alexandria ALEX

Alex-ID: agm003335752 · Space group: Cmce (#64)

Basic Information

Formula
Li4Pr2Tl3
Alex-ID
agm003335752
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
423.55
ų
Cell a
6.8847
Å
Cell b
7.3554
Å
Cell c
9.0448
Å
α angle
90.00
°
β angle
112.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Pr2Tl3
Li
8.00 · 44.4%
Pr
4.00 · 22.2%
Tl
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.2106
eV/atom
Corrected total energy
-52.4355
eV
Raw total energy
-52.4355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_315_spg64

Decomposition

Li8Tl3 Li2PrTl PrTl

Computed at

2022-01-29 20:28:33.650347

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: agm003335752).

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 agm003335752
data_agm003335752
_cell_length_a     6.88466
_cell_length_b     7.35541
_cell_length_c     9.04478
_cell_angle_alpha  90.00000
_cell_angle_beta   112.37008
_cell_angle_gamma  90.00000
_cell_volume       423.55435
_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 0.69829 0.75000 0.89658 1.00000
  Li2 Li 0.80171 0.25000 0.10342 1.00000
  Li3 Li 0.30171 0.25000 0.10342 1.00000
  Li4 Li 0.19829 0.75000 0.89658 1.00000
  Li5 Li 0.16483 0.00045 0.32966 1.00000
  Li6 Li 0.83517 0.99955 0.67034 1.00000
  Li7 Li 0.33517 0.50045 0.67034 1.00000
  Li8 Li 0.66483 0.49955 0.32966 1.00000
  Pr1 Pr 0.11595 0.57078 0.23190 1.00000
  Pr2 Pr 0.88405 0.42922 0.76810 1.00000
  Pr3 Pr 0.38405 0.07078 0.76810 1.00000
  Pr4 Pr 0.61595 0.92922 0.23190 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.51482 0.75000 0.52964 1.00000
  Tl4 Tl 0.98518 0.25000 0.47036 1.00000
  Tl5 Tl 0.48518 0.25000 0.47036 1.00000
  Tl6 Tl 0.01482 0.75000 0.52964 1.00000
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