Navigation

HEAS Data Platform · Materials Science Database

Ce2Pr3PuTe6

Alexandria ALEX

Alex-ID: agm044951848 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr3PuTe6
Alex-ID
agm044951848
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.16
ų
Cell a
7.7588
Å
Cell b
7.7588
Å
Cell c
7.8655
Å
α angle
80.55
°
β angle
80.55
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr3PuTe6
Ce
2.00 · 16.7%
Pr
3.00 · 25.0%
Pu
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.3692
eV/atom
Corrected total energy
-75.8320
eV
Raw total energy
-75.8320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
26.2099
Total magnetisation
8.1165
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ce2Pr3PuTe6

Computed at

2024-10-26 06:52:17.297445

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: agm044951848).

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 agm044951848
data_agm044951848
_cell_length_a     7.75879
_cell_length_b     7.75879
_cell_length_c     7.86550
_cell_angle_alpha  80.54975
_cell_angle_beta   80.54975
_cell_angle_gamma  120.03406
_cell_volume       387.16022
_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
  Ce1 Ce 0.66612 0.33388 0.50000 1.00000
  Ce2 Ce 0.33388 0.66612 0.50000 1.00000
  Pr1 Pr 0.83242 0.16758 0.00000 1.00000
  Pr2 Pr 0.16758 0.83242 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.58822 0.91871 0.74465 1.00000
  Te2 Te 0.75196 0.75196 0.25410 1.00000
  Te3 Te 0.41178 0.08129 0.25535 1.00000
  Te4 Te 0.91871 0.58822 0.74465 1.00000
  Te5 Te 0.24804 0.24804 0.74590 1.00000
  Te6 Te 0.08129 0.41178 0.25535 1.00000
Get direct link