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Ca12Pu5Np

Alexandria ALEX

Alex-ID: agm012994908 · Space group: Cm (#8)

Basic Information

Formula
Ca12Pu5Np
Alex-ID
agm012994908
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
652.30
ų
Cell a
10.5422
Å
Cell b
10.5422
Å
Cell c
6.7103
Å
α angle
80.84
°
β angle
80.84
°
γ angle
62.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca12Pu5Np
Ca
12.00 · 66.7%
Pu
5.00 · 27.8%
Np
1.00 · 5.6%

Energy & Stability

Energy above hull
0.3745
eV/atom
Formation energy
0.3745
eV/atom
Corrected total energy
-101.8848
eV
Raw total energy
-101.8848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
76.7984
Total magnetisation
28.2427
μB

Additional Information

Prototype ID

AB5C12_73_spg8

Decomposition

Ca Pu Np

Computed at

2024-06-29 03:05:01.409053

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: agm012994908).

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 agm012994908
data_agm012994908
_cell_length_a     10.54217
_cell_length_b     10.54217
_cell_length_c     6.71035
_cell_angle_alpha  80.84291
_cell_angle_beta   80.84291
_cell_angle_gamma  62.91010
_cell_volume       652.29724
_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 0.84203 0.16088 0.62333 1.00000
  Ca2 Ca 0.16088 0.84203 0.62333 1.00000
  Ca3 Ca 0.66518 0.33827 0.13168 1.00000
  Ca4 Ca 0.33827 0.66518 0.13168 1.00000
  Ca5 Ca 0.99870 0.67190 0.00554 1.00000
  Ca6 Ca 0.67190 0.99870 0.00554 1.00000
  Ca7 Ca 0.32649 0.00139 0.86751 1.00000
  Ca8 Ca 0.00139 0.32649 0.86751 1.00000
  Ca9 Ca 0.82699 0.50101 0.36669 1.00000
  Ca10 Ca 0.49850 0.16889 0.50381 1.00000
  Ca11 Ca 0.50101 0.82699 0.36669 1.00000
  Ca12 Ca 0.16889 0.49850 0.50381 1.00000
  Pu1 Pu 0.49385 0.49385 0.67683 1.00000
  Pu2 Pu 0.82952 0.82952 0.50816 1.00000
  Pu3 Pu 0.17452 0.17452 0.32553 1.00000
  Pu4 Pu 0.33140 0.33140 0.00865 1.00000
  Pu5 Pu 0.67275 0.67275 0.82823 1.00000
  Np1 Np 0.99782 0.99782 0.15548 1.00000
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