Pu8P14Ru17
Alexandria ALEXAlex-ID: agm017118354 · Space group: I4cm (#108)
Basic Information
Formula
Pu8P14Ru17
Alex-ID
agm017118354
Elements
3
Sites
78
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
1,255.37
ų
Cell a
12.4755
Å
Cell b
12.4755
Å
Cell c
12.4755
Å
α angle
124.95
°
β angle
124.95
°
γ angle
81.62
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pu8P14Ru17
Pu
16.00 · 20.5%
P
28.00 · 35.9%
Ru
34.00 · 43.6%
Energy & Stability
Energy above hull
0.0262
eV/atom
Formation energy
-0.7783
eV/atom
Corrected total energy
-756.8696
eV
Raw total energy
-756.8696
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
180.5610
Total magnetisation
75.5355
μB
Additional Information
Prototype ID
A8B14C17_0_spg108
Decomposition
Pu5P12Ru19 Pu4P3 PuP
Computed at
2024-08-05 04:45:51.124489
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: agm017118354).
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 agm017118354
data_agm017118354
_cell_length_a 12.47550
_cell_length_b 12.47550
_cell_length_c 12.47550
_cell_angle_alpha 124.95277
_cell_angle_beta 124.95277
_cell_angle_gamma 81.61627
_cell_volume 1255.37037
_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
Pu1 Pu 0.40149 0.44981 0.50000 1.00000
Pu2 Pu 0.94981 0.90149 0.50000 1.00000
Pu3 Pu 0.44981 0.94981 0.04832 1.00000
Pu4 Pu 0.90149 0.40149 0.95168 1.00000
Pu5 Pu 0.16792 0.16792 0.00000 1.00000
Pu6 Pu 0.66792 0.66792 0.00000 1.00000
Pu7 Pu 0.67657 0.17657 0.50000 1.00000
Pu8 Pu 0.17657 0.67657 0.50000 1.00000
Pu9 Pu 0.43502 0.18113 0.75749 1.00000
Pu10 Pu 0.42363 0.67752 0.24251 1.00000
Pu11 Pu 0.18113 0.42363 0.74611 1.00000
Pu12 Pu 0.93502 0.17752 0.25389 1.00000
Pu13 Pu 0.67752 0.43502 0.25389 1.00000
Pu14 Pu 0.92363 0.68113 0.74611 1.00000
Pu15 Pu 0.68113 0.93502 0.75749 1.00000
Pu16 Pu 0.17752 0.92363 0.24251 1.00000
P1 P 0.47814 0.24786 0.25686 1.00000
P2 P 0.99100 0.22128 0.74314 1.00000
P3 P 0.24786 0.99100 0.76972 1.00000
P4 P 0.97814 0.72128 0.23028 1.00000
P5 P 0.22128 0.47814 0.23028 1.00000
P6 P 0.49100 0.74786 0.76972 1.00000
P7 P 0.74786 0.97814 0.25686 1.00000
P8 P 0.72128 0.49100 0.74314 1.00000
P9 P 0.21735 0.94703 0.05333 1.00000
P10 P 0.89370 0.16402 0.94667 1.00000
P11 P 0.94703 0.89370 0.72967 1.00000
P12 P 0.71735 0.66402 0.27033 1.00000
P13 P 0.16402 0.21735 0.27033 1.00000
P14 P 0.39370 0.44703 0.72967 1.00000
P15 P 0.44703 0.71735 0.05333 1.00000
P16 P 0.66402 0.39370 0.94667 1.00000
P17 P 0.37292 0.37292 0.00000 1.00000
P18 P 0.87292 0.87292 0.00000 1.00000
P19 P 0.61414 0.95185 0.50000 1.00000
P20 P 0.45185 0.11414 0.50000 1.00000
P21 P 0.95185 0.45185 0.33771 1.00000
P22 P 0.11414 0.61414 0.66229 1.00000
P23 P 0.86057 0.36057 0.50000 1.00000
P24 P 0.36057 0.86057 0.50000 1.00000
P25 P 0.61363 0.62648 0.50000 1.00000
P26 P 0.12648 0.11363 0.50000 1.00000
P27 P 0.62648 0.12648 0.01285 1.00000
P28 P 0.11363 0.61363 0.98715 1.00000
Ru1 Ru 0.16142 0.85459 0.79442 1.00000
Ru2 Ru 0.06017 0.36701 0.20558 1.00000
Ru3 Ru 0.85459 0.06017 0.69317 1.00000
Ru4 Ru 0.66142 0.86701 0.30683 1.00000
Ru5 Ru 0.36701 0.16142 0.30683 1.00000
Ru6 Ru 0.56017 0.35459 0.69317 1.00000
Ru7 Ru 0.35459 0.66142 0.79442 1.00000
Ru8 Ru 0.86701 0.56017 0.20558 1.00000
Ru9 Ru 0.41933 0.67690 0.50000 1.00000
Ru10 Ru 0.17690 0.91933 0.50000 1.00000
Ru11 Ru 0.67690 0.17690 0.25757 1.00000
Ru12 Ru 0.91933 0.41933 0.74243 1.00000
Ru13 Ru 0.16465 0.42460 0.50000 1.00000
Ru14 Ru 0.92460 0.66465 0.50000 1.00000
Ru15 Ru 0.42460 0.92460 0.25994 1.00000
Ru16 Ru 0.66465 0.16465 0.74006 1.00000
Ru17 Ru 0.71563 0.77623 0.50000 1.00000
Ru18 Ru 0.27623 0.21563 0.50000 1.00000
Ru19 Ru 0.77623 0.27623 0.06060 1.00000
Ru20 Ru 0.21563 0.71563 0.93940 1.00000
Ru21 Ru 0.43417 0.18605 0.01216 1.00000
Ru22 Ru 0.17389 0.42200 0.98784 1.00000
Ru23 Ru 0.18605 0.17389 0.75189 1.00000
Ru24 Ru 0.93417 0.92200 0.24811 1.00000
Ru25 Ru 0.42200 0.43417 0.24811 1.00000
Ru26 Ru 0.67389 0.68605 0.75189 1.00000
Ru27 Ru 0.68605 0.93417 0.01216 1.00000
Ru28 Ru 0.92200 0.67389 0.98784 1.00000
Ru29 Ru 0.93298 0.17049 0.50000 1.00000
Ru30 Ru 0.67049 0.43298 0.50000 1.00000
Ru31 Ru 0.17049 0.67049 0.23752 1.00000
Ru32 Ru 0.43298 0.93298 0.76248 1.00000
Ru33 Ru 0.00470 0.00470 0.00000 1.00000
Ru34 Ru 0.50470 0.50470 0.00000 1.00000
