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Ca3Pu(PaP3)2

Alexandria ALEX

Alex-ID: agm004652249 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Pu(PaP3)2
Alex-ID
agm004652249
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.20
ų
Cell a
7.0645
Å
Cell b
7.0645
Å
Cell c
7.0277
Å
α angle
99.65
°
β angle
99.65
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pu(PaP3)2
Ca
3.00 · 25.0%
Pu
1.00 · 8.3%
Pa
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-1.2322
eV/atom
Corrected total energy
-86.5815
eV
Raw total energy
-86.5815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
16.3947
Total magnetisation
5.8382
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pu3PaP4 PuPaP2 Ca2PaP3

Computed at

2022-06-28 18:25:06.357502

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: agm004652249).

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 agm004652249
data_agm004652249
_cell_length_a     7.06446
_cell_length_b     7.06446
_cell_length_c     7.02769
_cell_angle_alpha  99.65221
_cell_angle_beta   99.65220
_cell_angle_gamma  119.98721
_cell_volume       286.19659
_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 0.16521 0.83479 0.50000 1.00000
  Ca2 Ca 0.83479 0.16521 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.33311 0.66689 0.00000 1.00000
  Pa2 Pa 0.66689 0.33311 0.00000 1.00000
  P1 P 0.92354 0.58321 0.77093 1.00000
  P2 P 0.73608 0.73608 0.22966 1.00000
  P3 P 0.07646 0.41679 0.22907 1.00000
  P4 P 0.58321 0.92354 0.77093 1.00000
  P5 P 0.26392 0.26392 0.77034 1.00000
  P6 P 0.41679 0.07646 0.22907 1.00000
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