KPuP2(HO4)2
Alexandria ALEXAlex-ID: agm006313552 · Space group: P2_1/c (#14)
Basic Information
Formula
KPuP2(HO4)2
Alex-ID
agm006313552
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
775.34
ų
Cell a
5.6141
Å
Cell b
9.1158
Å
Cell c
15.3224
Å
α angle
90.00
°
β angle
98.60
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KPuP2(HO4)2
K
4.00 · 7.1%
Pu
4.00 · 7.1%
P
8.00 · 14.3%
H
8.00 · 14.3%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0336
eV/atom
Formation energy
-2.5947
eV/atom
Corrected total energy
-434.8990
eV
Raw total energy
-412.4258
eV
Electronic Structure
Indirect band gap
0.1078
eV
Direct band gap
0.1085
eV
DOS at Fermi level
26.9972
Total magnetisation
20.0000
μB
Additional Information
Prototype ID
ABC2D2E8_21_spg14
Decomposition
KP(HO2)2 PuPO4
Computed at
2025-01-07 10:47:48
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: agm006313552).
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 agm006313552
data_agm006313552
_cell_length_a 5.61413
_cell_length_b 9.11580
_cell_length_c 15.32239
_cell_angle_alpha 90.00000
_cell_angle_beta 98.60119
_cell_angle_gamma 90.00000
_cell_volume 775.33953
_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 0.21146 0.50784 0.37273 1.00000
K2 K 0.78854 0.00784 0.12727 1.00000
K3 K 0.78854 0.49216 0.62727 1.00000
K4 K 0.21146 0.99216 0.87273 1.00000
Pu1 Pu 0.24875 0.03205 0.37188 1.00000
Pu2 Pu 0.75125 0.53205 0.12812 1.00000
Pu3 Pu 0.75125 0.96795 0.62812 1.00000
Pu4 Pu 0.24875 0.46795 0.87188 1.00000
P1 P 0.77983 0.80396 0.44265 1.00000
P2 P 0.22017 0.30396 0.05735 1.00000
P3 P 0.22017 0.19604 0.55735 1.00000
P4 P 0.77983 0.69604 0.94265 1.00000
P5 P 0.28683 0.76646 0.18638 1.00000
P6 P 0.71317 0.26646 0.31362 1.00000
P7 P 0.71317 0.23354 0.81362 1.00000
P8 P 0.28683 0.73354 0.68638 1.00000
H1 H 0.36424 0.19951 0.18815 1.00000
H2 H 0.63576 0.69951 0.31185 1.00000
H3 H 0.63576 0.80049 0.81185 1.00000
H4 H 0.36424 0.30049 0.68815 1.00000
H5 H 0.19412 0.75556 0.03966 1.00000
H6 H 0.80588 0.25556 0.46034 1.00000
H7 H 0.80588 0.24444 0.96034 1.00000
H8 H 0.19412 0.74444 0.53966 1.00000
O1 O 0.63812 0.94896 0.42535 1.00000
O2 O 0.36188 0.44896 0.07465 1.00000
O3 O 0.36188 0.05104 0.57465 1.00000
O4 O 0.63812 0.55104 0.92535 1.00000
O5 O 0.76135 0.75087 0.53636 1.00000
O6 O 0.23865 0.25087 0.96364 1.00000
O7 O 0.23865 0.24913 0.46364 1.00000
O8 O 0.76135 0.74913 0.03636 1.00000
O9 O 0.04762 0.82431 0.43002 1.00000
O10 O 0.95238 0.32431 0.06998 1.00000
O11 O 0.95238 0.17569 0.56998 1.00000
O12 O 0.04762 0.67569 0.93002 1.00000
O13 O 0.33920 0.17823 0.12186 1.00000
O14 O 0.66080 0.67823 0.37814 1.00000
O15 O 0.66080 0.82177 0.87814 1.00000
O16 O 0.33920 0.32177 0.62186 1.00000
O17 O 0.24148 0.90050 0.24198 1.00000
O18 O 0.75852 0.40050 0.25802 1.00000
O19 O 0.75852 0.09950 0.75802 1.00000
O20 O 0.24148 0.59950 0.74198 1.00000
O21 O 0.10960 0.64157 0.19657 1.00000
O22 O 0.89040 0.14157 0.30343 1.00000
O23 O 0.89040 0.35843 0.80343 1.00000
O24 O 0.10960 0.85843 0.69657 1.00000
O25 O 0.55254 0.71437 0.20869 1.00000
O26 O 0.44746 0.21437 0.29131 1.00000
O27 O 0.44746 0.28563 0.79131 1.00000
O28 O 0.55254 0.78563 0.70869 1.00000
O29 O 0.25298 0.82711 0.08688 1.00000
O30 O 0.74702 0.32711 0.41312 1.00000
O31 O 0.74702 0.17289 0.91312 1.00000
O32 O 0.25298 0.67289 0.58688 1.00000
