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CePr3(PuTe3)2

Alexandria ALEX

Alex-ID: agm034441547 · Space group: C2/m (#12)

Basic Information

Formula
CePr3(PuTe3)2
Alex-ID
agm034441547
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.07
ų
Cell a
10.0775
Å
Cell b
10.0775
Å
Cell c
9.0199
Å
α angle
76.39
°
β angle
76.39
°
γ angle
25.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr3(PuTe3)2
Ce
1.00 · 8.3%
Pr
3.00 · 25.0%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3270
eV/atom
Corrected total energy
-83.7233
eV
Raw total energy
-83.7233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
30.1391
Total magnetisation
12.8997
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

CePr3(PuTe3)2

Computed at

2024-08-24 23:45:39.884762

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: agm034441547).

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 agm034441547
data_agm034441547
_cell_length_a     10.07747
_cell_length_b     10.07747
_cell_length_c     9.01986
_cell_angle_alpha  76.38652
_cell_angle_beta   76.38652
_cell_angle_gamma  25.66999
_cell_volume       385.07028
_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 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.16630 0.16630 0.16718 1.00000
  Pr3 Pr 0.83370 0.83370 0.83282 1.00000
  Pu1 Pu 0.16661 0.16661 0.66713 1.00000
  Pu2 Pu 0.83339 0.83339 0.33287 1.00000
  Te1 Te 0.66632 0.66632 0.91140 1.00000
  Te2 Te 0.33134 0.33134 0.57831 1.00000
  Te3 Te 0.33368 0.33368 0.08860 1.00000
  Te4 Te 0.99793 0.99793 0.24920 1.00000
  Te5 Te 0.00207 0.00207 0.75080 1.00000
  Te6 Te 0.66866 0.66866 0.42169 1.00000
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