CaPu2S3
Alexandria ALEXAlex-ID: agm040650028 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
PuS CaS
2025-04-14 09:09:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040650028).
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
@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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm040650028
data_agm040650028
_cell_length_a 13.22906
_cell_length_b 12.61316
_cell_length_c 6.91321
_cell_angle_alpha 79.46820
_cell_angle_beta 69.61626
_cell_angle_gamma 30.91555
_cell_volume 539.17999
_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
Ca1 Ca 0.91668 0.91668 0.08332 1.00000
Ca2 Ca 0.33332 0.33332 0.16668 1.00000
Ca3 Ca 0.16668 0.16668 0.33332 1.00000
Ca4 Ca 0.08332 0.08332 0.91668 1.00000
Pu1 Pu 0.00056 0.00056 0.49944 1.00000
Pu2 Pu 0.41630 0.41630 0.58370 1.00000
Pu3 Pu 0.83370 0.83370 0.66630 1.00000
Pu4 Pu 0.24944 0.24944 0.75056 1.00000
Pu5 Pu 0.75056 0.75056 0.24944 1.00000
Pu6 Pu 0.66630 0.66630 0.83370 1.00000
Pu7 Pu 0.58370 0.58370 0.41630 1.00000
Pu8 Pu 0.49944 0.49944 0.00056 1.00000
S1 S 0.66759 0.16723 0.82905 1.00000
S2 S 0.16723 0.66759 0.33613 1.00000
S3 S 0.58241 0.08277 0.42095 1.00000
S4 S 0.08277 0.58241 0.91387 1.00000
S5 S 0.50321 0.99679 0.99679 1.00000
S6 S 0.99679 0.50321 0.50321 1.00000
S7 S 0.91387 0.42095 0.08277 1.00000
S8 S 0.42095 0.91387 0.58241 1.00000
S9 S 0.33613 0.82905 0.16723 1.00000
S10 S 0.82905 0.33613 0.66759 1.00000
S11 S 0.74679 0.25321 0.25321 1.00000
S12 S 0.25321 0.74679 0.74679 1.00000
