Zr2Np5Sc2
Alexandria ALEXAlex-ID: agm009692006 · 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
A2B2C5_485_spg2
Zr3Sc Np ZrSc2
2024-04-01 10:35:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009692006).
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 agm009692006
data_agm009692006
_cell_length_a 3.72002
_cell_length_b 5.55413
_cell_length_c 10.32696
_cell_angle_alpha 102.03936
_cell_angle_beta 89.98318
_cell_angle_gamma 70.62334
_cell_volume 196.29799
_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
Zr1 Zr 0.69049 0.61908 0.77391 1.00000
Zr2 Zr 0.30951 0.38092 0.22609 1.00000
Np1 Np 0.62160 0.75002 0.08029 1.00000
Np2 Np 0.37840 0.24998 0.91971 1.00000
Np3 Np 0.30606 0.38658 0.53300 1.00000
Np4 Np 0.69394 0.61342 0.46700 1.00000
Np5 Np 0.00000 0.00000 0.00000 1.00000
Sc1 Sc 0.00258 0.99664 0.66452 1.00000
Sc2 Sc 0.99742 0.00336 0.33548 1.00000
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