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La2Pu3ThTe6

Alexandria ALEX

Alex-ID: agm045846084 · Space group: C2/m (#12)

Basic Information

Formula
La2Pu3ThTe6
Alex-ID
agm045846084
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.22
ų
Cell a
7.7881
Å
Cell b
7.7881
Å
Cell c
7.7490
Å
α angle
80.34
°
β angle
99.66
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pu3ThTe6
La
2.00 · 16.7%
Pu
3.00 · 25.0%
Th
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-1.2385
eV/atom
Corrected total energy
-93.9856
eV
Raw total energy
-93.9856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
37.6046
Total magnetisation
5.9189
μB

Additional Information

Prototype ID

AB2C3D6_505_spg12

Decomposition

LaPuTe2 LaPu2Te3 ThTe

Computed at

2024-11-26 21:17:18.297813

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: agm045846084).

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 agm045846084
data_agm045846084
_cell_length_a     7.78806
_cell_length_b     7.78806
_cell_length_c     7.74900
_cell_angle_alpha  80.33518
_cell_angle_beta   99.66482
_cell_angle_gamma  59.95898
_cell_volume       383.21848
_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
  La1 La 0.33328 0.33328 0.00000 1.00000
  La2 La 0.66672 0.66672 0.00000 1.00000
  Pu1 Pu 0.16838 0.16838 0.50000 1.00000
  Pu2 Pu 0.83162 0.83162 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.41611 0.91416 0.25866 1.00000
  Te2 Te 0.24291 0.75709 0.74037 1.00000
  Te3 Te 0.58389 0.08584 0.74134 1.00000
  Te4 Te 0.08584 0.58389 0.25866 1.00000
  Te5 Te 0.75709 0.24291 0.25963 1.00000
  Te6 Te 0.91416 0.41611 0.74134 1.00000
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