CsMn3GaSi3(O5F)2
Alexandria ALEXAlex-ID: agm010261981 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E3F10_0_spg1
Mn3Si(O2F)2 CsGaSi3O8 Cs2Ga2Si3O10
2024-07-22 08:10:36.614849
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010261981).
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 agm010261981
data_agm010261981
_cell_length_a 5.49045
_cell_length_b 5.49179
_cell_length_c 11.28346
_cell_angle_alpha 85.47219
_cell_angle_beta 99.40439
_cell_angle_gamma 119.93433
_cell_volume 290.87277
_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 0.49440 0.00072 0.97944 1.00000
Mn1 Mn 0.33444 0.66003 0.50357 1.00000
Mn2 Mn 0.99387 0.99641 0.50206 1.00000
Mn3 Mn 0.67059 0.34013 0.50215 1.00000
Ga1 Ga 0.08500 0.33221 0.75878 1.00000
Si1 Si 0.75444 0.66653 0.76441 1.00000
Si2 Si 0.91671 0.66985 0.24260 1.00000
Si3 Si 0.25103 0.33494 0.24269 1.00000
O1 O 0.98500 0.97965 0.81830 1.00000
O2 O 0.06550 0.00199 0.19091 1.00000
O3 O 0.87250 0.45370 0.81807 1.00000
O4 O 0.45867 0.56664 0.81726 1.00000
O5 O 0.06709 0.50210 0.19302 1.00000
O6 O 0.56624 0.50131 0.19114 1.00000
O7 O 0.02813 0.33064 0.59260 1.00000
O8 O 0.70460 0.66640 0.61316 1.00000
O9 O 0.96355 0.67248 0.38850 1.00000
O10 O 0.30118 0.33252 0.38858 1.00000
F1 F 0.36564 0.00048 0.59739 1.00000
F2 F 0.62141 0.99127 0.39536 1.00000
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