Pr3(Er2Sc)2
Alexandria ALEXAlex-ID: agm005673427 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_1284_spg2
Pr2Er7 Pr Sc
2023-06-28 06:55:05.328947
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673427).
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 agm005673427
data_agm005673427
_cell_length_a 6.70967
_cell_length_b 8.31668
_cell_length_c 11.57463
_cell_angle_alpha 81.61249
_cell_angle_beta 70.69243
_cell_angle_gamma 104.63598
_cell_volume 570.86651
_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
Pr1 Pr 0.89723 0.95204 0.74541 1.00000
Pr2 Pr 0.61544 0.30954 0.99859 1.00000
Pr3 Pr 0.10277 0.04796 0.25459 1.00000
Pr4 Pr 0.38456 0.69046 0.00141 1.00000
Pr5 Pr 0.18938 0.40233 0.63181 1.00000
Pr6 Pr 0.81062 0.59767 0.36819 1.00000
Er1 Er 0.41983 0.05469 0.76497 1.00000
Er2 Er 0.11126 0.24334 0.95001 1.00000
Er3 Er 0.58017 0.94531 0.23503 1.00000
Er4 Er 0.88874 0.75666 0.04999 1.00000
Er5 Er 0.12345 0.76911 0.50799 1.00000
Er6 Er 0.35448 0.49360 0.28143 1.00000
Er7 Er 0.87655 0.23089 0.49201 1.00000
Er8 Er 0.64552 0.50640 0.71857 1.00000
Sc1 Sc 0.59546 0.83989 0.54420 1.00000
Sc2 Sc 0.86833 0.35307 0.19799 1.00000
Sc3 Sc 0.40454 0.16011 0.45580 1.00000
Sc4 Sc 0.13167 0.64693 0.80201 1.00000
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