Navigation

HEAS Data Platform · Materials Science Database

LiTm2PuTl4

Alexandria ALEX

Alex-ID: agm004805145 · Space group: R-3m (#166)

Basic Information

Formula
LiTm2PuTl4
Alex-ID
agm004805145
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.48
ų
Cell a
5.2421
Å
Cell b
5.2421
Å
Cell c
9.2687
Å
α angle
73.57
°
β angle
73.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTm2PuTl4
Li
1.00 · 12.5%
Tm
2.00 · 25.0%
Pu
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.1954
eV/atom
Corrected total energy
-36.2171
eV
Raw total energy
-36.2171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6428
Total magnetisation
6.2154
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

LiTm2Tl3 PuTl

Computed at

2022-07-17 01:39:05.406830

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: agm004805145).

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 agm004805145
data_agm004805145
_cell_length_a     5.24206
_cell_length_b     5.24206
_cell_length_c     9.26870
_cell_angle_alpha  73.57364
_cell_angle_beta   73.57364
_cell_angle_gamma  60.00000
_cell_volume       208.48303
_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 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.75148 0.75148 0.74556 1.00000
  Tm2 Tm 0.24852 0.24852 0.25444 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.37924 0.37924 0.86229 1.00000
  Tl2 Tl 0.87157 0.87157 0.38530 1.00000
  Tl3 Tl 0.12843 0.12843 0.61470 1.00000
  Tl4 Tl 0.62076 0.62076 0.13771 1.00000
Get direct link