K3PuO2F5
Alexandria ALEXAlex-ID: agm019877973 · Space group: I4_1/a (#88)
Basic Information
Formula
K3PuO2F5
Alex-ID
agm019877973
Elements
4
Sites
44
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
784.18
ų
Cell a
11.2453
Å
Cell b
11.2453
Å
Cell c
11.2453
Å
α angle
131.36
°
β angle
131.36
°
γ angle
71.24
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3PuO2F5
K
12.00 · 27.3%
Pu
4.00 · 9.1%
O
8.00 · 18.2%
F
20.00 · 45.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.1932
eV/atom
Corrected total energy
-279.1327
eV
Raw total energy
-273.5144
eV
Electronic Structure
Indirect band gap
0.3744
eV
Direct band gap
0.3749
eV
DOS at Fermi level
14.4024
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
AB2C3D5_15_spg88
Decomposition
K5Pu2O4F9 KF
Computed at
2024-12-31 22:41:26
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: agm019877973).
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 agm019877973
data_agm019877973
_cell_length_a 11.24531
_cell_length_b 11.24531
_cell_length_c 11.24531
_cell_angle_alpha 131.36233
_cell_angle_beta 131.36233
_cell_angle_gamma 71.23804
_cell_volume 784.18292
_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 0.84893 0.32335 0.94655 1.00000
K2 K 0.07335 0.62680 0.97442 1.00000
K3 K 0.65238 0.09893 0.02558 1.00000
K4 K 0.37680 0.90238 0.05345 1.00000
K5 K 0.90107 0.92665 0.55345 1.00000
K6 K 0.67665 0.62320 0.52558 1.00000
K7 K 0.09762 0.15107 0.47442 1.00000
K8 K 0.37320 0.34762 0.44655 1.00000
K9 K 0.50000 0.50000 0.00000 1.00000
K10 K 0.25000 0.75000 0.50000 1.00000
K11 K 0.00000 0.00000 0.00000 1.00000
K12 K 0.75000 0.25000 0.50000 1.00000
Pu1 Pu 0.47858 0.97858 0.50000 1.00000
Pu2 Pu 0.72858 0.72858 0.00000 1.00000
Pu3 Pu 0.27142 0.27142 0.00000 1.00000
Pu4 Pu 0.02142 0.52142 0.50000 1.00000
O1 O 0.53698 0.77046 0.85109 1.00000
O2 O 0.52046 0.16936 0.73348 1.00000
O3 O 0.43588 0.78698 0.26652 1.00000
O4 O 0.91936 0.68588 0.14891 1.00000
O5 O 0.21302 0.47954 0.64891 1.00000
O6 O 0.22954 0.08064 0.76652 1.00000
O7 O 0.31412 0.46302 0.23348 1.00000
O8 O 0.83064 0.56412 0.35109 1.00000
F1 F 0.93046 0.25275 0.22011 1.00000
F2 F 0.00275 0.28264 0.82228 1.00000
F3 F 0.46036 0.18046 0.17772 1.00000
F4 F 0.03264 0.71036 0.77989 1.00000
F5 F 0.81954 0.99725 0.27989 1.00000
F6 F 0.74725 0.96736 0.67772 1.00000
F7 F 0.28964 0.06954 0.32228 1.00000
F8 F 0.71736 0.53964 0.72011 1.00000
F9 F 0.89597 0.39597 0.50000 1.00000
F10 F 0.14597 0.14597 0.00000 1.00000
F11 F 0.85403 0.85403 0.00000 1.00000
F12 F 0.60403 0.10403 0.50000 1.00000
F13 F 0.60953 0.48555 0.83717 1.00000
F14 F 0.23555 0.89838 0.37602 1.00000
F15 F 0.52236 0.85953 0.62398 1.00000
F16 F 0.64838 0.77236 0.16283 1.00000
F17 F 0.14047 0.76445 0.66283 1.00000
F18 F 0.51445 0.35162 0.12398 1.00000
F19 F 0.22764 0.39047 0.87602 1.00000
F20 F 0.10162 0.47764 0.33717 1.00000
