Ca2Mn2Si4H8O17
Alexandria ALEXAlex-ID: agm005239597 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C4D8E17_3_spg5
CaSiO3 CaMn6SiO12 SiO2 H2O
2024-10-18 12:56:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239597).
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 agm005239597
data_agm005239597
_cell_length_a 5.57394
_cell_length_b 5.57394
_cell_length_c 12.07765
_cell_angle_alpha 89.24367
_cell_angle_beta 89.24367
_cell_angle_gamma 68.48341
_cell_volume 349.04327
_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 0.68512 0.70645 0.74600 1.00000
Ca2 Ca 0.29355 0.31488 0.25400 1.00000
Mn1 Mn 0.99716 0.50404 0.99842 1.00000
Mn2 Mn 0.49596 0.00284 0.00158 1.00000
Si1 Si 0.03012 0.03654 0.84749 1.00000
Si2 Si 0.96346 0.96988 0.15251 1.00000
Si3 Si 0.11926 0.09091 0.60402 1.00000
Si4 Si 0.90909 0.88074 0.39598 1.00000
H1 H 0.95780 0.47475 0.51481 1.00000
H2 H 0.52525 0.04220 0.48519 1.00000
H3 H 0.37993 0.38291 0.87163 1.00000
H4 H 0.61709 0.62007 0.12837 1.00000
H5 H 0.44721 0.28724 0.67350 1.00000
H6 H 0.71276 0.55279 0.32650 1.00000
H7 H 0.25522 0.57173 0.68869 1.00000
H8 H 0.42827 0.74478 0.31131 1.00000
O1 O 0.86357 0.87808 0.90315 1.00000
O2 O 0.12192 0.13643 0.09685 1.00000
O3 O 0.99908 0.98327 0.71162 1.00000
O4 O 0.01673 0.00092 0.28838 1.00000
O5 O 0.91038 0.34977 0.86483 1.00000
O6 O 0.65023 0.08962 0.13517 1.00000
O7 O 0.08773 0.65919 0.12912 1.00000
O8 O 0.34081 0.91227 0.87088 1.00000
O9 O 0.06070 0.93930 0.50000 1.00000
O10 O 0.42609 0.02586 0.61483 1.00000
O11 O 0.97414 0.57391 0.38517 1.00000
O12 O 0.95363 0.40773 0.59359 1.00000
O13 O 0.59227 0.04637 0.40641 1.00000
O14 O 0.35857 0.36252 0.95211 1.00000
O15 O 0.63748 0.64143 0.04789 1.00000
O16 O 0.42179 0.45218 0.71495 1.00000
O17 O 0.54782 0.57821 0.28505 1.00000
