PaRe5Mo
Alexandria ALEXAlex-ID: agm005778052 · 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
ABC5_91_spg62
ReMo3 Re24Mo5 PaRe2
2023-07-14 15:32:41.637587
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778052).
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 agm005778052
data_agm005778052
_cell_length_a 5.16552
_cell_length_b 8.63016
_cell_length_c 10.95082
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 488.17907
_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
Pa1 Pa 0.25000 0.24921 0.94255 1.00000
Pa2 Pa 0.75000 0.25079 0.44255 1.00000
Pa3 Pa 0.25000 0.74921 0.55745 1.00000
Pa4 Pa 0.75000 0.75079 0.05745 1.00000
Re1 Re 0.25000 0.62489 0.02626 1.00000
Re2 Re 0.75000 0.87511 0.52626 1.00000
Re3 Re 0.25000 0.12489 0.47374 1.00000
Re4 Re 0.75000 0.37511 0.97374 1.00000
Re5 Re 0.75000 0.30915 0.74114 1.00000
Re6 Re 0.25000 0.19085 0.24114 1.00000
Re7 Re 0.75000 0.80915 0.75886 1.00000
Re8 Re 0.25000 0.69085 0.25886 1.00000
Re9 Re 0.25000 0.94296 0.08031 1.00000
Re10 Re 0.75000 0.55704 0.58031 1.00000
Re11 Re 0.25000 0.44296 0.41969 1.00000
Re12 Re 0.75000 0.05704 0.91969 1.00000
Re13 Re 0.99149 0.43468 0.18789 1.00000
Re14 Re 0.00851 0.06532 0.68789 1.00000
Re15 Re 0.50851 0.93468 0.31211 1.00000
Re16 Re 0.49149 0.56532 0.81211 1.00000
Re17 Re 0.00851 0.56532 0.81211 1.00000
Re18 Re 0.99149 0.93468 0.31211 1.00000
Re19 Re 0.49149 0.06532 0.68789 1.00000
Re20 Re 0.50851 0.43468 0.18789 1.00000
Mo1 Mo 0.25000 0.86424 0.85206 1.00000
Mo2 Mo 0.75000 0.63576 0.35206 1.00000
Mo3 Mo 0.25000 0.36424 0.64794 1.00000
Mo4 Mo 0.75000 0.13576 0.14794 1.00000
