ZrSc3(TaN3)2
Alexandria ALEXAlex-ID: agm040558148 · 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_251_spg12
ZrScN2 ScTaN2
2024-08-14 21:12:41.104977
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040558148).
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 agm040558148
data_agm040558148
_cell_length_a 7.11564
_cell_length_b 7.11564
_cell_length_c 6.36381
_cell_angle_alpha 76.28139
_cell_angle_beta 76.28139
_cell_angle_gamma 25.68654
_cell_volume 135.46832
_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 0.50000 0.50000 0.00000 1.00000
Sc1 Sc 0.50000 0.50000 0.50000 1.00000
Sc2 Sc 0.83257 0.83257 0.83228 1.00000
Sc3 Sc 0.16743 0.16743 0.16772 1.00000
Ta1 Ta 0.82976 0.82976 0.34064 1.00000
Ta2 Ta 0.17024 0.17024 0.65936 1.00000
N1 N 0.33169 0.33169 0.09085 1.00000
N2 N 0.66630 0.66630 0.41838 1.00000
N3 N 0.66831 0.66831 0.90915 1.00000
N4 N 0.00312 0.00312 0.74598 1.00000
N5 N 0.99688 0.99688 0.25402 1.00000
N6 N 0.33370 0.33370 0.58162 1.00000
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