SrMnZnP2H3O10
Alexandria ALEXAlex-ID: agm006337231 · 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
ABCD2E3F10_3_spg1
MnPH2O5 SrPHO4 SrZn2(PO4)2 Mn2O3 H2O
2025-02-26 14:54:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337231).
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 agm006337231
data_agm006337231
_cell_length_a 5.47862
_cell_length_b 5.48339
_cell_length_c 7.34749
_cell_angle_alpha 97.24374
_cell_angle_beta 110.56748
_cell_angle_gamma 108.84391
_cell_volume 188.29915
_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
Sr1 Sr 0.99849 0.99905 0.99973 1.00000
Mn1 Mn 0.50046 0.49374 0.50098 1.00000
Zn1 Zn 0.01156 0.99869 0.50371 1.00000
P1 P 0.79818 0.41254 0.20545 1.00000
P2 P 0.20359 0.58397 0.79464 1.00000
H1 H 0.46101 0.78500 0.25088 1.00000
H2 H 0.53940 0.21064 0.73767 1.00000
H3 H 0.50431 0.97208 0.47889 1.00000
O1 O 0.93335 0.72136 0.25261 1.00000
O2 O 0.53772 0.32651 0.26608 1.00000
O3 O 0.06706 0.27590 0.74791 1.00000
O4 O 0.46251 0.66944 0.73255 1.00000
O5 O 0.02366 0.30601 0.32772 1.00000
O6 O 0.97862 0.69250 0.67336 1.00000
O7 O 0.69261 0.27505 0.98277 1.00000
O8 O 0.31009 0.72315 0.01773 1.00000
O9 O 0.55799 0.82908 0.40610 1.00000
O10 O 0.44339 0.16528 0.58521 1.00000
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