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PuTh3Tl3Te8

Alexandria ALEX

Alex-ID: agm004699366 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PuTh3Tl3Te8
Alex-ID
agm004699366
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
577.06
ų
Cell a
8.9255
Å
Cell b
8.9256
Å
Cell c
9.8239
Å
α angle
117.02
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTh3Tl3Te8
Pu
1.00 · 6.7%
Th
3.00 · 20.0%
Tl
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.8999
eV/atom
Corrected total energy
-82.3305
eV
Raw total energy
-82.3305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
18.4156
Total magnetisation
6.6961
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

ThTl2Te3 Pu3Te4 Tl Th7Te12

Computed at

2023-02-24 11:02:15.519277

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: agm004699366).

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 agm004699366
data_agm004699366
_cell_length_a     8.92548
_cell_length_b     8.92563
_cell_length_c     9.82393
_cell_angle_alpha  117.01547
_cell_angle_beta   89.99585
_cell_angle_gamma  120.00246
_cell_volume       577.06335
_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
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.25863 0.51728 0.27594 1.00000
  Te2 Te 0.74137 0.48272 0.72406 1.00000
  Te3 Te 0.75783 0.51569 0.28038 1.00000
  Te4 Te 0.24217 0.48431 0.71962 1.00000
  Te5 Te 0.75786 0.02254 0.28040 1.00000
  Te6 Te 0.24214 0.97746 0.71960 1.00000
  Te7 Te 0.26464 0.02253 0.28041 1.00000
  Te8 Te 0.73536 0.97747 0.71959 1.00000
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