SmHo4Th3P8
Alexandria ALEXAlex-ID: agm078776948 · 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
AB3C4D8_150_spg2
Ho3ThP4 Sm2ThP3 SmTh4P5
2025-03-12 23:44:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078776948).
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 agm078776948
data_agm078776948
_cell_length_a 8.14166
_cell_length_b 8.13756
_cell_length_c 20.22786
_cell_angle_alpha 84.19901
_cell_angle_beta 101.60400
_cell_angle_gamma 119.96085
_cell_volume 1137.34029
_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
Sm1 Sm 0.66654 0.16656 0.16663 1.00000
Sm2 Sm 0.50000 0.00000 0.50000 1.00000
Sm3 Sm 0.33346 0.83344 0.83337 1.00000
Ho1 Ho 0.91816 0.66725 0.66690 1.00000
Ho2 Ho 0.91527 0.16616 0.66648 1.00000
Ho3 Ho 0.41658 0.66852 0.66669 1.00000
Ho4 Ho 0.74956 0.49866 0.00027 1.00000
Ho5 Ho 0.74817 0.00011 0.00012 1.00000
Ho6 Ho 0.25044 0.50134 0.99973 1.00000
Ho7 Ho 0.08473 0.83384 0.33352 1.00000
Ho8 Ho 0.08184 0.33275 0.33310 1.00000
Ho9 Ho 0.58328 0.83522 0.33343 1.00000
Ho10 Ho 0.41672 0.16478 0.66657 1.00000
Ho11 Ho 0.25183 0.99989 0.99988 1.00000
Ho12 Ho 0.58342 0.33148 0.33331 1.00000
Th1 Th 0.16681 0.66685 0.16671 1.00000
Th2 Th 0.16671 0.16664 0.16673 1.00000
Th3 Th 0.66663 0.66676 0.16662 1.00000
Th4 Th 0.00000 0.50000 0.50000 1.00000
Th5 Th 0.00000 0.00000 0.50000 1.00000
Th6 Th 0.50000 0.50000 0.50000 1.00000
Th7 Th 0.83319 0.33315 0.83329 1.00000
Th8 Th 0.83329 0.83336 0.83327 1.00000
Th9 Th 0.33337 0.33324 0.83338 1.00000
P1 P 0.04271 0.66660 0.91928 1.00000
P2 P 0.79048 0.16677 0.41411 1.00000
P3 P 0.54317 0.66653 0.91917 1.00000
P4 P 0.29037 0.16701 0.41418 1.00000
P5 P 0.54303 0.16678 0.91920 1.00000
P6 P 0.29035 0.66639 0.41407 1.00000
P7 P 0.37614 0.99993 0.25254 1.00000
P8 P 0.62386 0.00007 0.74746 1.00000
P9 P 0.87641 0.99972 0.25249 1.00000
P10 P 0.12359 0.00028 0.74751 1.00000
P11 P 0.87639 0.50032 0.25263 1.00000
P12 P 0.12361 0.49968 0.74737 1.00000
P13 P 0.20952 0.83323 0.58589 1.00000
P14 P 0.95729 0.33340 0.08072 1.00000
P15 P 0.78992 0.66669 0.41370 1.00000
P16 P 0.45683 0.33347 0.08083 1.00000
P17 P 0.70965 0.33361 0.58593 1.00000
P18 P 0.45697 0.83322 0.08080 1.00000
P19 P 0.21008 0.33331 0.58630 1.00000
P20 P 0.62339 0.50005 0.74703 1.00000
P21 P 0.04321 0.16642 0.91962 1.00000
P22 P 0.95679 0.83358 0.08038 1.00000
P23 P 0.37661 0.49995 0.25297 1.00000
P24 P 0.70963 0.83299 0.58582 1.00000
