CsMn(AsO3)3
Alexandria ALEXAlex-ID: agm018418784 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D9_49_spg155
CsAsO3 Mn(AsO3)2
2024-09-13 12:54:54.375097
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018418784).
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}
}
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# CIF generated by HEAS from Alexandria entry agm018418784
data_agm018418784
_cell_length_a 6.91334
_cell_length_b 6.91334
_cell_length_c 6.91334
_cell_angle_alpha 106.45075
_cell_angle_beta 106.45075
_cell_angle_gamma 106.45075
_cell_volume 279.19551
_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 0.49143 0.49143 0.49143 1.00000
Mn1 Mn 0.99737 0.99737 0.99737 1.00000
As1 As 0.03746 0.89799 0.48013 1.00000
As2 As 0.89799 0.48013 0.03746 1.00000
As3 As 0.48013 0.03746 0.89799 1.00000
O1 O 0.34591 0.08536 0.06099 1.00000
O2 O 0.06099 0.34591 0.08536 1.00000
O3 O 0.08536 0.06099 0.34591 1.00000
O4 O 0.29498 0.88079 0.61428 1.00000
O5 O 0.88079 0.61428 0.29498 1.00000
O6 O 0.61428 0.29498 0.88079 1.00000
O7 O 0.90933 0.94069 0.65017 1.00000
O8 O 0.94069 0.65017 0.90933 1.00000
O9 O 0.65017 0.90933 0.94069 1.00000
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