SrPu(PbS2)3
Alexandria ALEXAlex-ID: agm071493791 · Space group: P4_332 (#212)
Basic Information
Formula
SrPu(PbS2)3
Alex-ID
agm071493791
Elements
4
Sites
44
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,662.13
ų
Cell a
11.8455
Å
Cell b
11.8455
Å
Cell c
11.8455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrPu(PbS2)3
Sr
4.00 · 9.1%
Pu
4.00 · 9.1%
Pb
12.00 · 27.3%
S
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0957
eV/atom
Formation energy
-1.3616
eV/atom
Corrected total energy
-267.5540
eV
Raw total energy
-251.6310
eV
Electronic Structure
Indirect band gap
0.3286
eV
Direct band gap
0.3355
eV
DOS at Fermi level
14.7055
Total magnetisation
16.0000
μB
Additional Information
Prototype ID
ABC3D6_159_spg212
Decomposition
PuS2 SrPb3S4
Computed at
2024-09-10 16:06:46.869831
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: agm071493791).
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 agm071493791
data_agm071493791
_cell_length_a 11.84554
_cell_length_b 11.84554
_cell_length_c 11.84554
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1662.12950
_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 0.62500 0.62500 0.62500 1.00000
Sr2 Sr 0.87500 0.37500 0.12500 1.00000
Sr3 Sr 0.37500 0.12500 0.87500 1.00000
Sr4 Sr 0.12500 0.87500 0.37500 1.00000
Pu1 Pu 0.12500 0.12500 0.12500 1.00000
Pu2 Pu 0.37500 0.87500 0.62500 1.00000
Pu3 Pu 0.87500 0.62500 0.37500 1.00000
Pu4 Pu 0.62500 0.37500 0.87500 1.00000
Pb1 Pb 0.12500 0.63561 0.61439 1.00000
Pb2 Pb 0.37500 0.36439 0.11439 1.00000
Pb3 Pb 0.87500 0.13561 0.88561 1.00000
Pb4 Pb 0.62500 0.86439 0.38561 1.00000
Pb5 Pb 0.61439 0.12500 0.63561 1.00000
Pb6 Pb 0.11439 0.37500 0.36439 1.00000
Pb7 Pb 0.88561 0.87500 0.13561 1.00000
Pb8 Pb 0.38561 0.62500 0.86439 1.00000
Pb9 Pb 0.63561 0.61439 0.12500 1.00000
Pb10 Pb 0.36439 0.11439 0.37500 1.00000
Pb11 Pb 0.13561 0.88561 0.87500 1.00000
Pb12 Pb 0.86439 0.38561 0.62500 1.00000
S1 S 0.14616 0.86287 0.62431 1.00000
S2 S 0.35384 0.13713 0.12431 1.00000
S3 S 0.85384 0.36287 0.87569 1.00000
S4 S 0.64616 0.63713 0.37569 1.00000
S5 S 0.62431 0.14616 0.86287 1.00000
S6 S 0.12431 0.35384 0.13713 1.00000
S7 S 0.87569 0.85384 0.36287 1.00000
S8 S 0.37569 0.64616 0.63713 1.00000
S9 S 0.86287 0.62431 0.14616 1.00000
S10 S 0.13713 0.12431 0.35384 1.00000
S11 S 0.36287 0.87569 0.85384 1.00000
S12 S 0.63713 0.37569 0.64616 1.00000
S13 S 0.11287 0.89616 0.12569 1.00000
S14 S 0.38713 0.10384 0.62569 1.00000
S15 S 0.61287 0.60384 0.87431 1.00000
S16 S 0.88713 0.39616 0.37431 1.00000
S17 S 0.39616 0.37431 0.88713 1.00000
S18 S 0.60384 0.87431 0.61287 1.00000
S19 S 0.10384 0.62569 0.38713 1.00000
S20 S 0.89616 0.12569 0.11287 1.00000
S21 S 0.87431 0.61287 0.60384 1.00000
S22 S 0.37431 0.88713 0.39616 1.00000
S23 S 0.12569 0.11287 0.89616 1.00000
S24 S 0.62569 0.38713 0.10384 1.00000
