PuMn2H8S
Alexandria ALEXAlex-ID: agm007488055 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_210_spg2
MnH2 PuHS H2
2024-02-08 04:06:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007488055).
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
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# CIF generated by HEAS from Alexandria entry agm007488055
data_agm007488055
_cell_length_a 5.19174
_cell_length_b 5.19174
_cell_length_c 5.19174
_cell_angle_alpha 66.17281
_cell_angle_beta 66.17281
_cell_angle_gamma 66.17281
_cell_volume 112.14860
_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 0.00000 0.00000 0.00000 1.00000
Mn1 Mn 0.66428 0.66428 0.66428 1.00000
Mn2 Mn 0.33572 0.33572 0.33572 1.00000
H1 H 0.80348 0.80348 0.80348 1.00000
H2 H 0.37812 0.00017 0.62347 1.00000
H3 H 0.19652 0.19652 0.19652 1.00000
H4 H 0.00017 0.62347 0.37812 1.00000
H5 H 0.99983 0.37653 0.62188 1.00000
H6 H 0.62347 0.37812 0.00017 1.00000
H7 H 0.37653 0.62188 0.99983 1.00000
H8 H 0.62188 0.99983 0.37653 1.00000
S1 S 0.50000 0.50000 0.50000 1.00000
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