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Ce2(PuZr)3

Alexandria ALEX

Alex-ID: agm009692807 · Space group: P-1 (#2)

Basic Information

Formula
Ce2(PuZr)3
Alex-ID
agm009692807
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
378.76
ų
Cell a
5.6672
Å
Cell b
7.8663
Å
Cell c
9.1456
Å
α angle
109.56
°
β angle
99.29
°
γ angle
89.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(PuZr)3
Ce
4.00 · 25.0%
Pu
6.00 · 37.5%
Zr
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
0.0875
eV/atom
Corrected total energy
-159.6164
eV
Raw total energy
-159.6164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
31.8019
Total magnetisation
-8.9285
μB

Additional Information

Prototype ID

A2B3C3_1767_spg2

Decomposition

Ce6Pu Pu Zr

Computed at

2024-03-20 01:55:54

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: agm009692807).

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 agm009692807
data_agm009692807
_cell_length_a     5.66723
_cell_length_b     7.86633
_cell_length_c     9.14564
_cell_angle_alpha  109.55781
_cell_angle_beta   99.29428
_cell_angle_gamma  89.31625
_cell_volume       378.75849
_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 0.29650 0.81698 0.14627 1.00000
  Ce2 Ce 0.23502 0.08667 0.56800 1.00000
  Ce3 Ce 0.76498 0.91333 0.43200 1.00000
  Ce4 Ce 0.70350 0.18302 0.85373 1.00000
  Pu1 Pu 0.89654 0.72955 0.62198 1.00000
  Pu2 Pu 0.78837 0.07153 0.12232 1.00000
  Pu3 Pu 0.21163 0.92847 0.87768 1.00000
  Pu4 Pu 0.10346 0.27045 0.37802 1.00000
  Pu5 Pu 0.56214 0.82920 0.75269 1.00000
  Pu6 Pu 0.43786 0.17080 0.24731 1.00000
  Zr1 Zr 0.31541 0.62227 0.42263 1.00000
  Zr2 Zr 0.20784 0.36541 0.06221 1.00000
  Zr3 Zr 0.79216 0.63459 0.93779 1.00000
  Zr4 Zr 0.68459 0.37773 0.57737 1.00000
  Zr5 Zr 0.24787 0.48467 0.76461 1.00000
  Zr6 Zr 0.75213 0.51533 0.23539 1.00000
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