CsSmP3HO10
Alexandria ALEXAlex-ID: agm006337039 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E10_16_spg2
CsSmP3HO10
2025-01-26 03:51:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337039).
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 agm006337039
data_agm006337039
_cell_length_a 7.12118
_cell_length_b 7.93170
_cell_length_c 8.85468
_cell_angle_alpha 76.22880
_cell_angle_beta 76.15792
_cell_angle_gamma 82.32726
_cell_volume 470.09870
_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
Cs1 Cs 0.30694 0.28653 0.98120 1.00000
Cs2 Cs 0.69306 0.71347 0.01880 1.00000
Sm1 Sm 0.72874 0.63130 0.50915 1.00000
Sm2 Sm 0.27126 0.36870 0.49085 1.00000
P1 P 0.81804 0.31103 0.34412 1.00000
P2 P 0.84533 0.24537 0.79538 1.00000
P3 P 0.15467 0.75463 0.20462 1.00000
P4 P 0.34172 0.94781 0.37857 1.00000
P5 P 0.18196 0.68897 0.65588 1.00000
P6 P 0.65828 0.05219 0.62143 1.00000
H1 H 0.17590 0.77960 0.94029 1.00000
H2 H 0.82410 0.22040 0.05971 1.00000
O1 O 0.77952 0.16710 0.97919 1.00000
O2 O 0.95878 0.37357 0.42274 1.00000
O3 O 0.46838 0.16024 0.64942 1.00000
O4 O 0.37466 0.57384 0.62226 1.00000
O5 O 0.65666 0.85692 0.65220 1.00000
O6 O 0.77775 0.11180 0.44134 1.00000
O7 O 0.20561 0.91635 0.26848 1.00000
O8 O 0.10783 0.69739 0.82855 1.00000
O9 O 0.22225 0.88820 0.55866 1.00000
O10 O 0.53162 0.83976 0.35058 1.00000
O11 O 0.79439 0.08365 0.73152 1.00000
O12 O 0.34334 0.14308 0.34780 1.00000
O13 O 0.93809 0.74149 0.25835 1.00000
O14 O 0.89217 0.30261 0.17145 1.00000
O15 O 0.28432 0.59226 0.25461 1.00000
O16 O 0.71568 0.40774 0.74539 1.00000
O17 O 0.04122 0.62643 0.57726 1.00000
O18 O 0.62534 0.42616 0.37774 1.00000
O19 O 0.06191 0.25851 0.74165 1.00000
O20 O 0.22048 0.83290 0.02081 1.00000
