Ba2Sr(MnP)6
Alexandria ALEXAlex-ID: agm020436282 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6D6_10_spg12
Sr(MnP)2 Ba(MnP)2
2025-02-06 09:19:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020436282).
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 agm020436282
data_agm020436282
_cell_length_a 8.72516
_cell_length_b 8.72516
_cell_length_c 6.86545
_cell_angle_alpha 64.85626
_cell_angle_beta 115.14374
_cell_angle_gamma 144.12776
_cell_volume 274.02700
_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
Ba1 Ba 0.66650 0.33350 0.33261 1.00000
Ba2 Ba 0.33350 0.66650 0.66739 1.00000
Sr1 Sr 0.00000 0.00000 0.00000 1.00000
Mn1 Mn 0.58380 0.91572 0.16786 1.00000
Mn2 Mn 0.25032 0.25032 0.50000 1.00000
Mn3 Mn 0.91572 0.58380 0.83214 1.00000
Mn4 Mn 0.74968 0.74968 0.50000 1.00000
Mn5 Mn 0.41620 0.08428 0.83214 1.00000
Mn6 Mn 0.08428 0.41620 0.16786 1.00000
P1 P 0.88463 0.11537 0.46801 1.00000
P2 P 0.54952 0.45048 0.79946 1.00000
P3 P 0.21676 0.78324 0.12949 1.00000
P4 P 0.45048 0.54952 0.20054 1.00000
P5 P 0.11537 0.88463 0.53199 1.00000
P6 P 0.78324 0.21676 0.87051 1.00000
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