CaMn2P2(H2O5)2
Alexandria ALEXAlex-ID: agm005244723 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4E10_44_spg1
CaPHO4 Mn3(PO4)2 Ca5P3HO13 H2O
2023-05-07 21:59:31.312386
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005244723).
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 agm005244723
data_agm005244723
_cell_length_a 5.41803
_cell_length_b 5.67407
_cell_length_c 7.86604
_cell_angle_alpha 84.74586
_cell_angle_beta 73.82417
_cell_angle_gamma 74.08850
_cell_volume 223.31801
_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 0.25208 0.92004 0.14144 1.00000
Mn1 Mn 0.45510 0.30689 0.54849 1.00000
Mn2 Mn 0.01647 0.53108 0.97442 1.00000
P1 P 0.52545 0.29849 0.18419 1.00000
P2 P 0.54189 0.76168 0.75981 1.00000
H1 H 0.90068 0.62480 0.35087 1.00000
H2 H 0.71581 0.86018 0.28026 1.00000
H3 H 0.90071 0.36335 0.69831 1.00000
H4 H 0.09471 0.11804 0.77249 1.00000
O1 O 0.37216 0.31122 0.04270 1.00000
O2 O 0.46449 0.07703 0.31186 1.00000
O3 O 0.65514 0.73008 0.92473 1.00000
O4 O 0.62391 0.96983 0.64040 1.00000
O5 O 0.41171 0.52759 0.30503 1.00000
O6 O 0.83195 0.24531 0.11221 1.00000
O7 O 0.64452 0.51867 0.65152 1.00000
O8 O 0.23069 0.81789 0.84197 1.00000
O9 O 0.07868 0.29339 0.73066 1.00000
O10 O 0.89636 0.73158 0.24648 1.00000
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