Ac2Th3Ge4
Alexandria ALEXAlex-ID: agm005677367 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_763_spg14
Ac4Ge3 Th3Ge2 ThGe
2023-06-27 03:39:50.071753
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677367).
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 agm005677367
data_agm005677367
_cell_length_a 8.14655
_cell_length_b 8.30415
_cell_length_c 8.24578
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 111.80740
_cell_volume 517.90952
_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 0.56424 0.19685 0.32319 1.00000
Ac2 Ac 0.93576 0.80315 0.82319 1.00000
Ac3 Ac 0.43576 0.80315 0.67681 1.00000
Ac4 Ac 0.06424 0.19685 0.17681 1.00000
Th1 Th 0.00000 0.50000 0.50000 1.00000
Th2 Th 0.50000 0.50000 0.00000 1.00000
Th3 Th 0.73389 0.24008 0.83899 1.00000
Th4 Th 0.76611 0.75992 0.33899 1.00000
Th5 Th 0.26611 0.75992 0.16101 1.00000
Th6 Th 0.23389 0.24008 0.66101 1.00000
Ge1 Ge 0.83906 0.09435 0.53958 1.00000
Ge2 Ge 0.66094 0.90565 0.03958 1.00000
Ge3 Ge 0.16094 0.90565 0.46042 1.00000
Ge4 Ge 0.33906 0.09435 0.96042 1.00000
Ge5 Ge 0.86973 0.50002 0.13212 1.00000
Ge6 Ge 0.63027 0.49998 0.63212 1.00000
Ge7 Ge 0.13027 0.49998 0.86788 1.00000
Ge8 Ge 0.36973 0.50002 0.36788 1.00000
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