MnCr2H3
Alexandria ALEXAlex-ID: agm005757478 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_35_spg14
MnCrH2 CrH
2023-07-10 00:05:59.582764
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757478).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005757478
data_agm005757478
_cell_length_a 3.76166
_cell_length_b 5.36676
_cell_length_c 7.99213
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00020
_cell_volume 161.34436
_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 0.87526 0.08286 1.00000
Mn2 Mn 0.25000 0.37526 0.41714 1.00000
Mn3 Mn 0.75000 0.62474 0.58286 1.00000
Mn4 Mn 0.75000 0.12474 0.91714 1.00000
Cr1 Cr 0.25000 0.87423 0.74678 1.00000
Cr2 Cr 0.25000 0.37423 0.75322 1.00000
Cr3 Cr 0.25000 0.87381 0.41492 1.00000
Cr4 Cr 0.25000 0.37381 0.08508 1.00000
Cr5 Cr 0.75000 0.62619 0.91492 1.00000
Cr6 Cr 0.75000 0.12619 0.58508 1.00000
Cr7 Cr 0.75000 0.62577 0.24678 1.00000
Cr8 Cr 0.75000 0.12577 0.25322 1.00000
H1 H 0.25000 0.62032 0.58582 1.00000
H2 H 0.25000 0.12032 0.91418 1.00000
H3 H 0.25000 0.62468 0.91429 1.00000
H4 H 0.25000 0.12468 0.58571 1.00000
H5 H 0.25000 0.62438 0.24933 1.00000
H6 H 0.25000 0.12438 0.25067 1.00000
H7 H 0.75000 0.87562 0.74933 1.00000
H8 H 0.75000 0.37562 0.75067 1.00000
H9 H 0.75000 0.87532 0.41429 1.00000
H10 H 0.75000 0.37532 0.08571 1.00000
H11 H 0.75000 0.87968 0.08582 1.00000
H12 H 0.75000 0.37968 0.41418 1.00000
