TbHo2(PuS2)3
Alexandria ALEXAlex-ID: agm033017672 · 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_201_spg12
HoPuS2 Tb2Pu3S5 Ho3Pu2S5
2024-11-01 09:49:06.791250
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033017672).
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 agm033017672
data_agm033017672
_cell_length_a 8.78085
_cell_length_b 8.78085
_cell_length_c 7.85662
_cell_angle_alpha 76.95107
_cell_angle_beta 76.95107
_cell_angle_gamma 25.84942
_cell_volume 256.93658
_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 0.50000 0.50000 0.50000 1.00000
Ho1 Ho 0.83308 0.83308 0.33432 1.00000
Ho2 Ho 0.16692 0.16692 0.66568 1.00000
Pu1 Pu 0.50000 0.50000 0.00000 1.00000
Pu2 Pu 0.16594 0.16594 0.16725 1.00000
Pu3 Pu 0.83406 0.83406 0.83275 1.00000
S1 S 0.33256 0.33256 0.57928 1.00000
S2 S 0.66702 0.66702 0.91426 1.00000
S3 S 0.66744 0.66744 0.42072 1.00000
S4 S 0.00169 0.00169 0.74860 1.00000
S5 S 0.99831 0.99831 0.25140 1.00000
S6 S 0.33298 0.33298 0.08574 1.00000
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