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Ca5(PuU)2

Alexandria ALEX

Alex-ID: agm009852854 · Space group: C2/m (#12)

Basic Information

Formula
Ca5(PuU)2
Alex-ID
agm009852854
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.47
ų
Cell a
6.6648
Å
Cell b
6.6648
Å
Cell c
12.5051
Å
α angle
83.64
°
β angle
83.64
°
γ angle
32.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(PuU)2
Ca
5.00 · 55.6%
Pu
2.00 · 22.2%
U
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2975
eV/atom
Formation energy
0.2975
eV/atom
Corrected total energy
-58.5731
eV
Raw total energy
-58.5731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
20.2250
Total magnetisation
6.0862
μB

Additional Information

Prototype ID

A2B2C5_1765_spg12

Decomposition

Ca Pu U

Computed at

2024-06-24 11:42:12.959584

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: agm009852854).

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 agm009852854
data_agm009852854
_cell_length_a     6.66480
_cell_length_b     6.66480
_cell_length_c     12.50509
_cell_angle_alpha  83.63698
_cell_angle_beta   83.63698
_cell_angle_gamma  32.62483
_cell_volume       297.47028
_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
  Ca1 Ca 0.97754 0.97754 0.79600 1.00000
  Ca2 Ca 0.02246 0.02246 0.20400 1.00000
  Ca3 Ca 0.72191 0.72191 0.64800 1.00000
  Ca4 Ca 0.27809 0.27809 0.35200 1.00000
  Ca5 Ca 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.24354 0.24354 0.89252 1.00000
  Pu2 Pu 0.75646 0.75646 0.10748 1.00000
  U1 U 0.63143 0.63143 0.96099 1.00000
  U2 U 0.36857 0.36857 0.03901 1.00000
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