Ca9Th3Sc2
Alexandria ALEXAlex-ID: agm012189156 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_1630_spg1
Ca Th Sc
2024-06-24 11:41:46.558970
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012189156).
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 agm012189156
data_agm012189156
_cell_length_a 6.44039
_cell_length_b 10.97738
_cell_length_c 13.33043
_cell_angle_alpha 113.85419
_cell_angle_beta 85.87335
_cell_angle_gamma 140.36338
_cell_volume 501.38866
_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
Ca1 Ca 0.49489 0.50274 0.54190 1.00000
Ca2 Ca 0.57378 0.84671 0.94673 1.00000
Ca3 Ca 0.44054 0.15299 0.11400 1.00000
Ca4 Ca 0.94046 0.64907 0.11648 1.00000
Ca5 Ca 0.06706 0.34166 0.94616 1.00000
Ca6 Ca 0.78323 0.93662 0.25845 1.00000
Ca7 Ca 0.99196 0.99901 0.53860 1.00000
Ca8 Ca 0.72708 0.56402 0.81391 1.00000
Ca9 Ca 0.27149 0.43344 0.25836 1.00000
Th1 Th 0.24213 0.06129 0.80654 1.00000
Th2 Th 0.67516 0.24453 0.41811 1.00000
Th3 Th 0.33590 0.78065 0.66388 1.00000
Sc1 Sc 0.80014 0.25276 0.66296 1.00000
Sc2 Sc 0.15617 0.73452 0.41391 1.00000
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