Sr14Pu(WO6)5
Alexandria ALEXAlex-ID: agm011092017 · Space group: P-1 (#2)
Basic Information
Formula
Sr14Pu(WO6)5
Alex-ID
agm011092017
Elements
4
Sites
50
Space group
P-1 (#2)
Crystal system
triclinic
Volume
765.58
ų
Cell a
5.9052
Å
Cell b
6.0238
Å
Cell c
24.8913
Å
α angle
89.15
°
β angle
83.55
°
γ angle
119.20
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr14Pu(WO6)5
Sr
14.00 · 28.0%
Pu
1.00 · 2.0%
W
5.00 · 10.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0391
eV/atom
Formation energy
-2.9692
eV/atom
Corrected total energy
-399.9556
eV
Raw total energy
-357.1319
eV
Electronic Structure
Indirect band gap
0.3793
eV
Direct band gap
0.4267
eV
DOS at Fermi level
1.0051
Total magnetisation
6.0000
μB
Additional Information
Prototype ID
AB5C14D30_0_spg2
Decomposition
Sr3WO6 PuO2 W
Computed at
2024-07-13 02:33:44.608166
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: agm011092017).
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 agm011092017
data_agm011092017
_cell_length_a 5.90517
_cell_length_b 6.02380
_cell_length_c 24.89131
_cell_angle_alpha 89.15026
_cell_angle_beta 83.55291
_cell_angle_gamma 119.19527
_cell_volume 765.57664
_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
Sr1 Sr 0.48133 0.71013 0.24877 1.00000
Sr2 Sr 0.09724 0.52842 0.85185 1.00000
Sr3 Sr 0.68885 0.32168 0.45083 1.00000
Sr4 Sr 0.29352 0.13057 0.04957 1.00000
Sr5 Sr 0.89617 0.92691 0.65063 1.00000
Sr6 Sr 0.90276 0.47158 0.14815 1.00000
Sr7 Sr 0.51867 0.28987 0.75123 1.00000
Sr8 Sr 0.10383 0.07309 0.34937 1.00000
Sr9 Sr 0.70648 0.86943 0.95043 1.00000
Sr10 Sr 0.31115 0.67832 0.54917 1.00000
Sr11 Sr 0.19821 0.09299 0.19896 1.00000
Sr12 Sr 0.39756 0.69823 0.39900 1.00000
Sr13 Sr 0.60244 0.30177 0.60100 1.00000
Sr14 Sr 0.80179 0.90701 0.80104 1.00000
Pu1 Pu 0.00000 0.50000 0.00000 1.00000
W1 W 0.59895 0.80141 0.09817 1.00000
W2 W 0.20495 0.60590 0.70088 1.00000
W3 W 0.79505 0.39410 0.29912 1.00000
W4 W 0.40105 0.19859 0.90183 1.00000
W5 W 0.00000 0.00000 0.50000 1.00000
O1 O 0.05031 0.29675 0.26738 1.00000
O2 O 0.66561 0.10761 0.86981 1.00000
O3 O 0.25497 0.90343 0.46763 1.00000
O4 O 0.84921 0.67349 0.06070 1.00000
O5 O 0.46205 0.51090 0.66895 1.00000
O6 O 0.33439 0.89239 0.13019 1.00000
O7 O 0.94969 0.70325 0.73262 1.00000
O8 O 0.53795 0.48910 0.33105 1.00000
O9 O 0.15079 0.32651 0.93930 1.00000
O10 O 0.74503 0.09657 0.53237 1.00000
O11 O 0.68787 0.13352 0.35939 1.00000
O12 O 0.89058 0.73435 0.55926 1.00000
O13 O 0.10006 0.34351 0.76069 1.00000
O14 O 0.26250 0.89399 0.96309 1.00000
O15 O 0.48019 0.51954 0.15617 1.00000
O16 O 0.89994 0.65649 0.23931 1.00000
O17 O 0.10942 0.26565 0.44074 1.00000
O18 O 0.31213 0.86648 0.64061 1.00000
O19 O 0.51981 0.48046 0.84383 1.00000
O20 O 0.73750 0.10601 0.03691 1.00000
O21 O 0.06207 0.64311 0.33969 1.00000
O22 O 0.26547 0.24460 0.54158 1.00000
O23 O 0.46728 0.85486 0.74231 1.00000
O24 O 0.66713 0.42460 0.95002 1.00000
O25 O 0.87792 0.03985 0.13529 1.00000
O26 O 0.33287 0.57540 0.04998 1.00000
O27 O 0.53272 0.14514 0.25769 1.00000
O28 O 0.73453 0.75540 0.45842 1.00000
O29 O 0.93793 0.35689 0.66031 1.00000
O30 O 0.12208 0.96015 0.86471 1.00000
