Cs3Pu(PO4)2

Alexandria ALEX

Alex-ID: agm040368604 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Cs3Pu(PO4)2

Alex-ID

agm040368604

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

534.99

Å³

Cell a

5.7194

Cell b

8.3931

Cell c

11.2163

α angle

83.54

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3Pu(PO4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0006

eV/atom

Formation energy

-2.8110

eV/atom

Corrected total energy

-213.4822

Raw total energy

-202.2455

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0013

DOS at Fermi level

18.1971

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

AB2C3D8_34_spg11

Decomposition

Cs3Pu(PO4)2

Computed at

2024-10-25 20:08:22.172172

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: agm040368604).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm040368604
data_agm040368604
_cell_length_a     5.71936
_cell_length_b     8.39307
_cell_length_c     11.21628
_cell_angle_alpha  83.53530
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       534.99123
_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 0.75000 0.97865 0.82157 1.00000
  Cs2 Cs 0.25000 0.02135 0.17843 1.00000
  Cs3 Cs 0.75000 0.87817 0.42395 1.00000
  Cs4 Cs 0.25000 0.12183 0.57605 1.00000
  Cs5 Cs 0.25000 0.66787 0.92368 1.00000
  Cs6 Cs 0.75000 0.33213 0.07632 1.00000
  Pu1 Pu 0.75000 0.46109 0.66919 1.00000
  Pu2 Pu 0.25000 0.53891 0.33081 1.00000
  P1 P 0.25000 0.65676 0.58304 1.00000
  P2 P 0.25000 0.25470 0.86423 1.00000
  P3 P 0.75000 0.74530 0.13577 1.00000
  P4 P 0.75000 0.34324 0.41696 1.00000
  O1 O 0.25000 0.07073 0.86299 1.00000
  O2 O 0.97493 0.67311 0.20420 1.00000
  O3 O 0.47493 0.32689 0.79580 1.00000
  O4 O 0.02507 0.32689 0.79580 1.00000
  O5 O 0.25000 0.76239 0.45771 1.00000
  O6 O 0.75000 0.23761 0.54229 1.00000
  O7 O 0.25000 0.48018 0.55095 1.00000
  O8 O 0.75000 0.51982 0.44905 1.00000
  O9 O 0.52526 0.31056 0.34520 1.00000
  O10 O 0.02526 0.68944 0.65480 1.00000
  O11 O 0.47474 0.68944 0.65480 1.00000
  O12 O 0.97474 0.31056 0.34520 1.00000
  O13 O 0.75000 0.69508 0.00771 1.00000
  O14 O 0.25000 0.30492 0.99229 1.00000
  O15 O 0.75000 0.92927 0.13701 1.00000
  O16 O 0.52507 0.67311 0.20420 1.00000

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