Navigation

HEAS Data Platform · Materials Science Database

LiPu2Te3

Alexandria ALEX

Alex-ID: agm003429652 · Space group: Immm (#71)

Basic Information

Formula
LiPu2Te3
Alex-ID
agm003429652
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
181.78
ų
Cell a
4.4164
Å
Cell b
6.2406
Å
Cell c
7.6233
Å
α angle
114.16
°
β angle
106.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPu2Te3
Li
1.00 · 16.7%
Pu
2.00 · 33.3%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.0617
eV/atom
Corrected total energy
-46.3732
eV
Raw total energy
-46.3732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
21.1997
Total magnetisation
11.0002
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

PuTe Li2Te Pu3Te4

Computed at

2022-02-13 12:58:28.371784

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: agm003429652).

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 agm003429652
data_agm003429652
_cell_length_a     4.41640
_cell_length_b     6.24060
_cell_length_c     7.62327
_cell_angle_alpha  114.16165
_cell_angle_beta   106.83792
_cell_angle_gamma  90.00000
_cell_volume       181.78099
_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
  Pu1 Pu 0.83301 0.83301 0.16601 1.00000
  Pu2 Pu 0.16699 0.16699 0.83399 1.00000
  Te1 Te 0.83551 0.33551 0.17103 1.00000
  Te2 Te 0.16449 0.66449 0.82897 1.00000
  Te3 Te 0.50000 0.00000 0.50000 1.00000
Get direct link