ScMo2
Alexandria ALEXAlex-ID: agm005541990 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_79_spg194
ScMo5 ScMo
2023-05-28 13:51:52.501172
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005541990).
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 agm005541990
data_agm005541990
_cell_length_a 5.40164
_cell_length_b 5.40164
_cell_length_c 8.67716
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00001
_cell_volume 219.25999
_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
Sc1 Sc 0.33333 0.66667 0.06195 1.00000
Sc2 Sc 0.66667 0.33333 0.56195 1.00000
Sc3 Sc 0.66667 0.33333 0.93805 1.00000
Sc4 Sc 0.33333 0.66667 0.43805 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
Mo2 Mo 0.00000 0.00000 0.50000 1.00000
Mo3 Mo 0.82893 0.65786 0.25000 1.00000
Mo4 Mo 0.17107 0.34214 0.75000 1.00000
Mo5 Mo 0.34214 0.17107 0.25000 1.00000
Mo6 Mo 0.82893 0.17107 0.25000 1.00000
Mo7 Mo 0.17107 0.82893 0.75000 1.00000
Mo8 Mo 0.65786 0.82893 0.75000 1.00000
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