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LiPuTl4

Alexandria ALEX

Alex-ID: agm005874472 · Space group: C2/m (#12)

Basic Information

Formula
LiPuTl4
Alex-ID
agm005874472
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.05
ų
Cell a
3.3547
Å
Cell b
6.6143
Å
Cell c
8.7138
Å
α angle
115.14
°
β angle
78.90
°
γ angle
75.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPuTl4
Li
1.00 · 16.7%
Pu
1.00 · 16.7%
Tl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.0277
eV/atom
Corrected total energy
-25.8771
eV
Raw total energy
-25.8771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
10.6725
Total magnetisation
6.1881
μB

Additional Information

Prototype ID

ABC4_1592_spg12

Decomposition

PuTl3 LiTl

Computed at

2023-07-29 04:58:33.105262

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: agm005874472).

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 agm005874472
data_agm005874472
_cell_length_a     3.35472
_cell_length_b     6.61431
_cell_length_c     8.71379
_cell_angle_alpha  115.14008
_cell_angle_beta   78.90158
_cell_angle_gamma  75.30960
_cell_volume       159.05164
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.79805 0.54952 0.85439 1.00000
  Tl2 Tl 0.35836 0.97138 0.31189 1.00000
  Tl3 Tl 0.20195 0.45048 0.14561 1.00000
  Tl4 Tl 0.64164 0.02862 0.68811 1.00000
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