MnInIBr2
Alexandria ALEXAlex-ID: agm005014482 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1726_spg11
MnBr2 InI
2022-07-04 17:29:33.780472
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014482).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005014482
data_agm005014482
_cell_length_a 4.37690
_cell_length_b 7.24064
_cell_length_c 12.84513
_cell_angle_alpha 101.92771
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 398.29265
_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
Mn1 Mn 0.25000 0.84351 0.80187 1.00000
Mn2 Mn 0.75000 0.15649 0.19813 1.00000
In1 In 0.75000 0.23412 0.66634 1.00000
In2 In 0.25000 0.76588 0.33366 1.00000
I1 I 0.75000 0.50085 0.15927 1.00000
I2 I 0.25000 0.49915 0.84073 1.00000
Br1 Br 0.75000 0.01949 0.87214 1.00000
Br2 Br 0.25000 0.98051 0.12786 1.00000
Br3 Br 0.25000 0.87765 0.61390 1.00000
Br4 Br 0.75000 0.12235 0.38610 1.00000
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