Mn3Cr5
Alexandria ALEXAlex-ID: agm040790423 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5_1679_spg14
MnCr15 Mn
2024-08-13 23:30:43.552941
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040790423).
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 agm040790423
data_agm040790423
_cell_length_a 6.96071
_cell_length_b 6.39000
_cell_length_c 8.70795
_cell_angle_alpha 74.22437
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 372.73150
_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 0.38511 0.44523 0.20427 1.00000
Mn2 Mn 0.61489 0.55477 0.79573 1.00000
Mn3 Mn 0.88511 0.55477 0.29573 1.00000
Mn4 Mn 0.62930 0.89707 0.84093 1.00000
Mn5 Mn 0.11489 0.44523 0.70427 1.00000
Mn6 Mn 0.37070 0.10293 0.15907 1.00000
Mn7 Mn 0.12930 0.10293 0.65907 1.00000
Mn8 Mn 0.87070 0.89707 0.34093 1.00000
Mn9 Mn 0.41025 0.64186 0.55035 1.00000
Mn10 Mn 0.58975 0.35814 0.44965 1.00000
Mn11 Mn 0.91025 0.35814 0.94965 1.00000
Mn12 Mn 0.08975 0.64186 0.05035 1.00000
Cr1 Cr 0.07992 0.79974 0.53270 1.00000
Cr2 Cr 0.92008 0.20026 0.46730 1.00000
Cr3 Cr 0.57992 0.20026 0.96730 1.00000
Cr4 Cr 0.42008 0.79974 0.03270 1.00000
Cr5 Cr 0.35417 0.06565 0.43555 1.00000
Cr6 Cr 0.64583 0.93435 0.56445 1.00000
Cr7 Cr 0.85417 0.93435 0.06445 1.00000
Cr8 Cr 0.78371 0.56269 0.58121 1.00000
Cr9 Cr 0.14583 0.06565 0.93555 1.00000
Cr10 Cr 0.21629 0.43731 0.41879 1.00000
Cr11 Cr 0.28371 0.43731 0.91879 1.00000
Cr12 Cr 0.71629 0.56269 0.08121 1.00000
Cr13 Cr 0.19023 0.80436 0.26062 1.00000
Cr14 Cr 0.80977 0.19564 0.73938 1.00000
Cr15 Cr 0.69023 0.19564 0.23938 1.00000
Cr16 Cr 0.30977 0.80436 0.76062 1.00000
Cr17 Cr 0.56074 0.76689 0.30851 1.00000
Cr18 Cr 0.43926 0.23311 0.69149 1.00000
Cr19 Cr 0.06074 0.23311 0.19149 1.00000
Cr20 Cr 0.93926 0.76689 0.80851 1.00000
