Tb3Pm(ThAs3)2
Alexandria ALEXAlex-ID: agm041228005 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_1_spg12
PmThAs2 Tb3ThAs4
2025-01-02 04:16:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm041228005).
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 agm041228005
data_agm041228005
_cell_length_a 7.28058
_cell_length_b 7.28058
_cell_length_c 7.24122
_cell_angle_alpha 80.37980
_cell_angle_beta 99.62020
_cell_angle_gamma 59.93665
_cell_volume 313.05531
_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
Tb1 Tb 0.16612 0.16612 0.50000 1.00000
Tb2 Tb 0.83388 0.83388 0.50000 1.00000
Tb3 Tb 0.50000 0.50000 0.50000 1.00000
Pm1 Pm 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.33321 0.33321 0.00000 1.00000
Th2 Th 0.66679 0.66679 0.00000 1.00000
As1 As 0.41946 0.91478 0.25567 1.00000
As2 As 0.24899 0.75101 0.74387 1.00000
As3 As 0.58054 0.08522 0.74433 1.00000
As4 As 0.08522 0.58054 0.25567 1.00000
As5 As 0.75101 0.24899 0.25613 1.00000
As6 As 0.91478 0.41946 0.74433 1.00000
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