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CsPu2(PO4)3

Alexandria ALEX

Alex-ID: agm030700571 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
CsPu2(PO4)3
Alex-ID
agm030700571
Elements
4
Sites
36
Space group
R-3c (#167)
Crystal system
trigonal
Volume
613.80
ų
Cell a
10.1312
Å
Cell b
10.1312
Å
Cell c
10.1312
Å
α angle
52.95
°
β angle
52.95
°
γ angle
52.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPu2(PO4)3
Cs
2.00 · 5.6%
Pu
4.00 · 11.1%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0500
eV/atom
Corrected total energy
-320.2962
eV
Raw total energy
-303.4413
eV

Electronic Structure

Indirect band gap
0.1841
eV
Direct band gap
0.1904
eV
DOS at Fermi level
18.2834
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C3D12_34_spg9

Decomposition

CsPu2(PO4)3

Computed at

2025-01-26 21:48:00

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: agm030700571).

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 agm030700571
data_agm030700571
_cell_length_a     10.13125
_cell_length_b     10.13125
_cell_length_c     10.13125
_cell_angle_alpha  52.95082
_cell_angle_beta   52.95082
_cell_angle_gamma  52.95082
_cell_volume       613.80382
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.84587 0.84587 0.84587 1.00000
  Pu2 Pu 0.15413 0.15413 0.15413 1.00000
  Pu3 Pu 0.65413 0.65413 0.65413 1.00000
  Pu4 Pu 0.34587 0.34587 0.34587 1.00000
  P1 P 0.96142 0.53858 0.25000 1.00000
  P2 P 0.53858 0.25000 0.96142 1.00000
  P3 P 0.46142 0.75000 0.03858 1.00000
  P4 P 0.25000 0.96142 0.53858 1.00000
  P5 P 0.75000 0.03858 0.46142 1.00000
  P6 P 0.03858 0.46142 0.75000 1.00000
  O1 O 0.48199 0.76325 0.86653 1.00000
  O2 O 0.30408 0.91864 0.07800 1.00000
  O3 O 0.92200 0.69592 0.08136 1.00000
  O4 O 0.58136 0.19592 0.42200 1.00000
  O5 O 0.73675 0.01801 0.63347 1.00000
  O6 O 0.98199 0.36653 0.26325 1.00000
  O7 O 0.41864 0.80408 0.57800 1.00000
  O8 O 0.07800 0.30408 0.91864 1.00000
  O9 O 0.19592 0.42200 0.58136 1.00000
  O10 O 0.63347 0.73675 0.01801 1.00000
  O11 O 0.01801 0.63347 0.73675 1.00000
  O12 O 0.23675 0.13347 0.51801 1.00000
  O13 O 0.86653 0.48199 0.76325 1.00000
  O14 O 0.57800 0.41864 0.80408 1.00000
  O15 O 0.69592 0.08136 0.92200 1.00000
  O16 O 0.80408 0.57800 0.41864 1.00000
  O17 O 0.51801 0.23675 0.13347 1.00000
  O18 O 0.13347 0.51801 0.23675 1.00000
  O19 O 0.26325 0.98199 0.36653 1.00000
  O20 O 0.42200 0.58136 0.19592 1.00000
  O21 O 0.36653 0.26325 0.98199 1.00000
  O22 O 0.08136 0.92200 0.69592 1.00000
  O23 O 0.76325 0.86653 0.48199 1.00000
  O24 O 0.91864 0.07800 0.30408 1.00000
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