KPuP2(HO4)2

Alexandria ALEX

Alex-ID: agm006319136 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

KPuP2(HO4)2

Alex-ID

agm006319136

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

442.39

Å³

Cell a

7.1995

Cell b

7.1995

Cell c

9.1902

α angle

76.09

β angle

103.91

γ angle

84.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KPuP2(HO4)2

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0285

eV/atom

Formation energy

-2.5998

eV/atom

Corrected total energy

-217.5930

Raw total energy

-206.3563

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0076

DOS at Fermi level

14.6545

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

ABC2D2E8_22_spg15

Decomposition

KP(HO2)2 PuPO4

Computed at

2025-01-04 08:33:03

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: agm006319136).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006319136
data_agm006319136
_cell_length_a     7.19945
_cell_length_b     7.19945
_cell_length_c     9.19024
_cell_angle_alpha  76.08569
_cell_angle_beta   103.91431
_cell_angle_gamma  84.20712
_cell_volume       442.38697
_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
  K1 K 0.00000 0.50000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.84044 0.84044 0.75000 1.00000
  Pu2 Pu 0.15956 0.15956 0.25000 1.00000
  P1 P 0.86549 0.30855 0.84681 1.00000
  P2 P 0.30855 0.86549 0.65319 1.00000
  P3 P 0.13451 0.69145 0.15319 1.00000
  P4 P 0.69145 0.13451 0.34681 1.00000
  H1 H 0.73407 0.28557 0.04299 1.00000
  H2 H 0.28557 0.73407 0.45701 1.00000
  H3 H 0.26593 0.71443 0.95701 1.00000
  H4 H 0.71443 0.26593 0.54299 1.00000
  O1 O 0.86868 0.51513 0.75151 1.00000
  O2 O 0.51513 0.86868 0.74849 1.00000
  O3 O 0.13132 0.48487 0.24849 1.00000
  O4 O 0.48487 0.13132 0.25151 1.00000
  O5 O 0.81935 0.18074 0.73329 1.00000
  O6 O 0.18074 0.81935 0.76671 1.00000
  O7 O 0.18065 0.81926 0.26671 1.00000
  O8 O 0.81926 0.18065 0.23329 1.00000
  O9 O 0.05480 0.22346 0.97747 1.00000
  O10 O 0.22346 0.05480 0.52253 1.00000
  O11 O 0.94520 0.77654 0.02253 1.00000
  O12 O 0.77654 0.94520 0.47747 1.00000
  O13 O 0.68930 0.31577 0.92567 1.00000
  O14 O 0.31577 0.68930 0.57433 1.00000
  O15 O 0.31070 0.68423 0.07433 1.00000
  O16 O 0.68423 0.31070 0.42567 1.00000

Get direct link