RbPuP2(HO4)2

Alexandria ALEX

Alex-ID: agm006320190 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

RbPuP2(HO4)2

Alex-ID

agm006320190

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

447.40

Å³

Cell a

7.2016

Cell b

7.2016

Cell c

9.3186

α angle

76.51

β angle

103.49

γ angle

82.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbPuP2(HO4)2

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0319

eV/atom

Formation energy

-2.5952

eV/atom

Corrected total energy

-217.1952

Raw total energy

-205.9585

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0006

DOS at Fermi level

15.3357

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

ABC2D2E8_22_spg15

Decomposition

RbP(HO2)2 PuPO4

Computed at

2024-12-05 07:18:03

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: agm006320190).

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 agm006320190
data_agm006320190
_cell_length_a     7.20163
_cell_length_b     7.20163
_cell_length_c     9.31861
_cell_angle_alpha  76.51110
_cell_angle_beta   103.48890
_cell_angle_gamma  82.04766
_cell_volume       447.40373
_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
  Rb1 Rb 0.00000 0.50000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.84906 0.84906 0.75000 1.00000
  Pu2 Pu 0.15094 0.15094 0.25000 1.00000
  P1 P 0.86422 0.31504 0.85258 1.00000
  P2 P 0.31504 0.86422 0.64742 1.00000
  P3 P 0.13578 0.68496 0.14742 1.00000
  P4 P 0.68496 0.13578 0.35258 1.00000
  H1 H 0.72762 0.30221 0.04405 1.00000
  H2 H 0.30221 0.72762 0.45595 1.00000
  H3 H 0.27238 0.69779 0.95595 1.00000
  H4 H 0.69779 0.27238 0.54405 1.00000
  O1 O 0.87474 0.51983 0.76313 1.00000
  O2 O 0.51983 0.87474 0.73687 1.00000
  O3 O 0.12526 0.48017 0.23687 1.00000
  O4 O 0.48017 0.12526 0.26313 1.00000
  O5 O 0.81385 0.19114 0.73873 1.00000
  O6 O 0.19114 0.81385 0.76127 1.00000
  O7 O 0.18615 0.80886 0.26127 1.00000
  O8 O 0.80886 0.18615 0.23873 1.00000
  O9 O 0.05275 0.21672 0.98199 1.00000
  O10 O 0.21672 0.05275 0.51801 1.00000
  O11 O 0.94725 0.78328 0.01801 1.00000
  O12 O 0.78328 0.94725 0.48199 1.00000
  O13 O 0.68633 0.33440 0.92908 1.00000
  O14 O 0.33440 0.68633 0.57092 1.00000
  O15 O 0.31367 0.66560 0.07092 1.00000
  O16 O 0.66560 0.31367 0.42908 1.00000

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