Pr2Sc2As2C
Alexandria ALEXAlex-ID: agm024059299 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_132_spg139
Pr2Sc2As2C
2025-04-30 05:33:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024059299).
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 agm024059299
data_agm024059299
_cell_length_a 8.42710
_cell_length_b 8.42710
_cell_length_c 8.42710
_cell_angle_alpha 149.61659
_cell_angle_beta 149.61659
_cell_angle_gamma 43.50450
_cell_volume 152.67981
_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 0.16860 0.16860 0.00000 1.00000
Pr2 Pr 0.83140 0.83140 0.00000 1.00000
Sc1 Sc 0.50000 0.00000 0.50000 1.00000
Sc2 Sc 0.00000 0.50000 0.50000 1.00000
As1 As 0.37162 0.37162 0.00000 1.00000
As2 As 0.62838 0.62838 0.00000 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
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