ZrMo22
Alexandria ALEXAlex-ID: agm006228399 · 空间群: Fd-3m (#227)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB22_0_spg227
ZrMo2 Mo
2023-11-03 12:49:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006228399).
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 agm006228399
data_agm006228399
_cell_length_a 10.26589
_cell_length_b 10.26589
_cell_length_c 10.26589
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 765.02452
_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
Mo1 Mo 0.31955 0.55638 0.80452 1.00000
Mo2 Mo 0.31955 0.30452 0.05638 1.00000
Mo3 Mo 0.05638 0.81955 0.31955 1.00000
Mo4 Mo 0.80452 0.81955 0.31955 1.00000
Mo5 Mo 0.31955 0.55638 0.31955 1.00000
Mo6 Mo 0.31955 0.30452 0.31955 1.00000
Mo7 Mo 0.80452 0.81955 0.05638 1.00000
Mo8 Mo 0.05638 0.81955 0.80452 1.00000
Mo9 Mo 0.80452 0.55638 0.31955 1.00000
Mo10 Mo 0.05638 0.30452 0.31955 1.00000
Mo11 Mo 0.31955 0.81955 0.80452 1.00000
Mo12 Mo 0.31955 0.81955 0.05638 1.00000
Mo13 Mo 0.68045 0.69548 0.94362 1.00000
Mo14 Mo 0.68045 0.44362 0.19548 1.00000
Mo15 Mo 0.94362 0.18045 0.68045 1.00000
Mo16 Mo 0.19548 0.18045 0.68045 1.00000
Mo17 Mo 0.68045 0.18045 0.94362 1.00000
Mo18 Mo 0.68045 0.18045 0.19548 1.00000
Mo19 Mo 0.19548 0.44362 0.68045 1.00000
Mo20 Mo 0.94362 0.69548 0.68045 1.00000
Mo21 Mo 0.19548 0.18045 0.94362 1.00000
Mo22 Mo 0.94362 0.18045 0.19548 1.00000
Mo23 Mo 0.68045 0.69548 0.68045 1.00000
Mo24 Mo 0.68045 0.44362 0.68045 1.00000
Mo25 Mo 0.48552 0.26448 0.48552 1.00000
Mo26 Mo 0.76448 0.98552 0.76448 1.00000
Mo27 Mo 0.76448 0.26448 0.48552 1.00000
Mo28 Mo 0.48552 0.98552 0.76448 1.00000
Mo29 Mo 0.48552 0.26448 0.76448 1.00000
Mo30 Mo 0.76448 0.98552 0.48552 1.00000
Mo31 Mo 0.51448 0.01448 0.23552 1.00000
Mo32 Mo 0.23552 0.73552 0.51448 1.00000
Mo33 Mo 0.23552 0.01448 0.23552 1.00000
Mo34 Mo 0.51448 0.73552 0.51448 1.00000
Mo35 Mo 0.51448 0.73552 0.23552 1.00000
Mo36 Mo 0.23552 0.01448 0.51448 1.00000
Mo37 Mo 0.00000 0.00000 0.00000 1.00000
Mo38 Mo 0.00000 0.50000 0.50000 1.00000
Mo39 Mo 0.50000 0.50000 0.00000 1.00000
Mo40 Mo 0.00000 0.50000 0.00000 1.00000
Mo41 Mo 0.50000 0.50000 0.50000 1.00000
Mo42 Mo 0.50000 0.00000 0.00000 1.00000
Mo43 Mo 0.00000 0.00000 0.50000 1.00000
Mo44 Mo 0.50000 0.00000 0.50000 1.00000
Zr1 Zr 0.12500 0.62500 0.12500 1.00000
Zr2 Zr 0.87500 0.37500 0.87500 1.00000
