Pm3Er2UAs6
Alexandria ALEXAlex-ID: agm035948196 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_376_spg12
PmUAs2 Pm5UAs6 ErAs
2025-03-13 17:54:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035948196).
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}
}
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# CIF generated by HEAS from Alexandria entry agm035948196
data_agm035948196
_cell_length_a 9.28836
_cell_length_b 9.28836
_cell_length_c 8.34792
_cell_angle_alpha 76.97634
_cell_angle_beta 103.02366
_cell_angle_gamma 154.17395
_cell_volume 305.24991
_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
Pm1 Pm 0.50000 0.50000 0.00000 1.00000
Pm2 Pm 0.16764 0.83236 0.33121 1.00000
Pm3 Pm 0.83236 0.16764 0.66879 1.00000
Er1 Er 0.16809 0.83191 0.83702 1.00000
Er2 Er 0.83191 0.16809 0.16298 1.00000
U1 U 0.50000 0.50000 0.50000 1.00000
As1 As 0.66281 0.33719 0.58768 1.00000
As2 As 0.33122 0.66878 0.92204 1.00000
As3 As 0.33719 0.66281 0.41232 1.00000
As4 As 0.99764 0.00236 0.25749 1.00000
As5 As 0.00236 0.99764 0.74251 1.00000
As6 As 0.66878 0.33122 0.07796 1.00000
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