Pr3(ScSn)4
Alexandria ALEXAlex-ID: agm003378098 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_1_spg71
Pr4ScSn3 PrScSn Sc5Sn3
2022-02-09 06:46:52.578196
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003378098).
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 agm003378098
data_agm003378098
_cell_length_a 4.41420
_cell_length_b 8.81231
_cell_length_c 9.35697
_cell_angle_alpha 118.09244
_cell_angle_beta 103.64338
_cell_angle_gamma 90.00000
_cell_volume 309.40816
_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
Pr1 Pr 0.11328 0.11328 0.22657 1.00000
Pr2 Pr 0.88672 0.88672 0.77343 1.00000
Pr3 Pr 0.00000 0.50000 0.00000 1.00000
Sc1 Sc 0.32509 0.13061 0.65019 1.00000
Sc2 Sc 0.67491 0.48041 0.34981 1.00000
Sc3 Sc 0.67491 0.86939 0.34981 1.00000
Sc4 Sc 0.32509 0.51959 0.65019 1.00000
Sn1 Sn 0.23101 0.73101 0.46203 1.00000
Sn2 Sn 0.76899 0.26899 0.53797 1.00000
Sn3 Sn 0.50000 0.78904 0.00000 1.00000
Sn4 Sn 0.50000 0.21096 1.00000 1.00000
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