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CePu2(UP2)3

Alexandria ALEX

Alex-ID: agm033881709 · Space group: C2/m (#12)

Basic Information

Formula
CePu2(UP2)3
Alex-ID
agm033881709
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.85
ų
Cell a
8.9020
Å
Cell b
8.9020
Å
Cell c
8.0130
Å
α angle
76.62
°
β angle
76.62
°
γ angle
25.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2(UP2)3
Ce
1.00 · 8.3%
Pu
2.00 · 16.7%
U
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-1.1049
eV/atom
Corrected total energy
-114.1799
eV
Raw total energy
-114.1799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
32.9107
Total magnetisation
8.9860
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PuU3P4 CePuP2

Computed at

2024-08-24 23:44:50.894083

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: agm033881709).

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 agm033881709
data_agm033881709
_cell_length_a     8.90202
_cell_length_b     8.90202
_cell_length_c     8.01300
_cell_angle_alpha  76.61997
_cell_angle_beta   76.61997
_cell_angle_gamma  25.63205
_cell_volume       266.84600
_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
  Pu1 Pu 0.83417 0.83417 0.33579 1.00000
  Pu2 Pu 0.16583 0.16583 0.66421 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.83192 0.83192 0.83624 1.00000
  U3 U 0.16808 0.16808 0.16376 1.00000
  P1 P 0.33129 0.33129 0.08202 1.00000
  P2 P 0.66585 0.66585 0.41224 1.00000
  P3 P 0.66871 0.66871 0.91798 1.00000
  P4 P 0.99784 0.99784 0.74291 1.00000
  P5 P 0.00216 0.00216 0.25709 1.00000
  P6 P 0.33415 0.33415 0.58776 1.00000
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