CaHoMn2O6
Alexandria ALEXAlex-ID: agm011340484 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_585_spg1
Ca6MnO8 HoMnO3 Ca2Mn3O8
2024-11-18 04:50:03.209923
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011340484).
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 agm011340484
data_agm011340484
_cell_length_a 5.43705
_cell_length_b 5.43705
_cell_length_c 5.39410
_cell_angle_alpha 59.98674
_cell_angle_beta 59.98674
_cell_angle_gamma 90.21201
_cell_volume 112.49789
_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 0.73714 0.73714 0.50795 1.00000
Ho1 Ho 0.27367 0.27367 0.46337 1.00000
Mn1 Mn 0.49979 0.00082 0.99954 1.00000
Mn2 Mn 0.00082 0.49979 0.99954 1.00000
O1 O 0.30017 0.67970 0.50133 1.00000
O2 O 0.69174 0.29822 0.01044 1.00000
O3 O 0.29822 0.69174 0.01044 1.00000
O4 O 0.67970 0.30017 0.50133 1.00000
O5 O 0.16090 0.16090 0.11229 1.00000
O6 O 0.85786 0.85786 0.89378 1.00000
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