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Pr2Pu3Te5

Alexandria ALEX

Alex-ID: agm045374699 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Pu3Te5
Alex-ID
agm045374699
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.23
ų
Cell a
7.7844
Å
Cell b
7.7844
Å
Cell c
10.9533
Å
α angle
61.62
°
β angle
61.62
°
γ angle
33.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Pu3Te5
Pr
2.00 · 20.0%
Pu
3.00 · 30.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-1.2286
eV/atom
Corrected total energy
-80.5577
eV
Raw total energy
-80.5577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
36.2374
Total magnetisation
5.8225
μB

Additional Information

Prototype ID

A2B3C5_230_spg12

Decomposition

PrPu2Te3 PrPuTe2

Computed at

2024-10-15 19:14:02.584993

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: agm045374699).

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 agm045374699
data_agm045374699
_cell_length_a     7.78445
_cell_length_b     7.78445
_cell_length_c     10.95332
_cell_angle_alpha  61.61617
_cell_angle_beta   61.61617
_cell_angle_gamma  33.28032
_cell_volume       316.22907
_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
  Pr1 Pr 0.39742 0.39742 0.89699 1.00000
  Pr2 Pr 0.60258 0.60258 0.10301 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.19567 0.19567 0.70077 1.00000
  Pu3 Pu 0.80433 0.80433 0.29923 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.60178 0.60178 0.59542 1.00000
  Te3 Te 0.39822 0.39822 0.40458 1.00000
  Te4 Te 0.79729 0.79729 0.79290 1.00000
  Te5 Te 0.20271 0.20271 0.20710 1.00000
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