AcPaTcO6
Alexandria ALEXAlex-ID: agm005083243 · 空间群: P-31c (#163)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_10_spg163
AcPaO4 TcO2
2022-08-09 21:51:12.240600
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005083243).
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 agm005083243
data_agm005083243
_cell_length_a 5.72444
_cell_length_b 5.72444
_cell_length_c 9.43758
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 267.82858
_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
Ac1 Ac 0.33333 0.66667 0.25000 1.00000
Ac2 Ac 0.66667 0.33333 0.75000 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Pa2 Pa 0.00000 0.00000 0.50000 1.00000
Tc1 Tc 0.66667 0.33333 0.25000 1.00000
Tc2 Tc 0.33333 0.66667 0.75000 1.00000
O1 O 0.71212 0.64683 0.12581 1.00000
O2 O 0.93471 0.28788 0.12581 1.00000
O3 O 0.28788 0.93471 0.62581 1.00000
O4 O 0.06529 0.71212 0.87419 1.00000
O5 O 0.35317 0.28788 0.37419 1.00000
O6 O 0.93471 0.64683 0.37419 1.00000
O7 O 0.64683 0.93471 0.87419 1.00000
O8 O 0.71212 0.06529 0.37419 1.00000
O9 O 0.06529 0.35317 0.62581 1.00000
O10 O 0.35317 0.06529 0.12581 1.00000
O11 O 0.64683 0.71212 0.62581 1.00000
O12 O 0.28788 0.35317 0.87419 1.00000
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