Navigation

HEAS Data Platform · Materials Science Database

Pr2PuTe4

Alexandria ALEX

Alex-ID: agm012576331 · Space group: P2/m (#10)

Basic Information

Formula
Pr2PuTe4
Alex-ID
agm012576331
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
255.14
ų
Cell a
7.7776
Å
Cell b
4.5012
Å
Cell c
7.6952
Å
α angle
90.00
°
β angle
108.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2PuTe4
Pr
2.00 · 28.6%
Pu
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-1.3232
eV/atom
Corrected total energy
-45.7290
eV
Raw total energy
-45.7290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
16.2369
Total magnetisation
-5.8337
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

Pr2Te3 PuTe

Computed at

2025-06-28 06:06:07

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: agm012576331).

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 agm012576331
data_agm012576331
_cell_length_a     7.77762
_cell_length_b     4.50121
_cell_length_c     7.69525
_cell_angle_alpha  90.00000
_cell_angle_beta   108.72831
_cell_angle_gamma  90.00000
_cell_volume       255.13631
_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 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.74715 0.50000 0.26239 1.00000
  Te2 Te 0.25107 0.00000 0.25423 1.00000
  Te3 Te 0.25285 0.50000 0.73761 1.00000
  Te4 Te 0.74893 0.00000 0.74577 1.00000
Get direct link