Nd5YEr2Tm
Alexandria ALEXAlex-ID: agm005153554 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_204_spg36
Er2Tm NdYEr Nd ErTm2
2023-01-19 20:53:59.697874
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005153554).
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 agm005153554
data_agm005153554
_cell_length_a 5.63697
_cell_length_b 10.61838
_cell_length_c 10.66401
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.39278
_cell_volume 615.40336
_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
Nd1 Nd 0.38267 0.76534 0.02023 1.00000
Nd2 Nd 0.72167 0.44334 0.81413 1.00000
Nd3 Nd 0.48439 0.96879 0.74452 1.00000
Nd4 Nd 0.29723 0.59446 0.70911 1.00000
Nd5 Nd 0.98500 0.96999 0.51521 1.00000
Nd6 Nd 0.61733 0.23466 0.52023 1.00000
Nd7 Nd 0.27833 0.55666 0.31413 1.00000
Nd8 Nd 0.51561 0.03121 0.24452 1.00000
Nd9 Nd 0.70277 0.40554 0.20911 1.00000
Nd10 Nd 0.01500 0.03001 0.01521 1.00000
Y1 Y 0.59364 0.18728 0.96431 1.00000
Y2 Y 0.40636 0.81272 0.46431 1.00000
Er1 Er 0.88621 0.77241 0.80515 1.00000
Er2 Er 0.11353 0.22706 0.73945 1.00000
Er3 Er 0.11379 0.22759 0.30515 1.00000
Er4 Er 0.88647 0.77294 0.23945 1.00000
Tm1 Tm 0.80122 0.60245 0.51186 1.00000
Tm2 Tm 0.19878 0.39755 0.01186 1.00000
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