Ca3Zr2N4
Alexandria ALEXAlex-ID: agm005261673 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_229_spg15
CaZrN2 Ca
2023-05-07 15:27:39.830351
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005261673).
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 agm005261673
data_agm005261673
_cell_length_a 9.15007
_cell_length_b 9.15007
_cell_length_c 6.48013
_cell_angle_alpha 84.18619
_cell_angle_beta 84.18619
_cell_angle_gamma 45.75280
_cell_volume 386.28585
_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
Ca1 Ca 0.01029 0.25326 0.93127 1.00000
Ca2 Ca 0.74674 0.98971 0.56873 1.00000
Ca3 Ca 0.98971 0.74674 0.06873 1.00000
Ca4 Ca 0.25326 0.01029 0.43127 1.00000
Ca5 Ca 0.41219 0.58781 0.75000 1.00000
Ca6 Ca 0.58781 0.41219 0.25000 1.00000
Zr1 Zr 0.20088 0.43047 0.55824 1.00000
Zr2 Zr 0.56953 0.79912 0.94176 1.00000
Zr3 Zr 0.79912 0.56953 0.44176 1.00000
Zr4 Zr 0.43047 0.20088 0.05824 1.00000
N1 N 0.06706 0.31586 0.59000 1.00000
N2 N 0.68414 0.93294 0.91000 1.00000
N3 N 0.93294 0.68414 0.41000 1.00000
N4 N 0.31586 0.06706 0.09000 1.00000
N5 N 0.26028 0.46118 0.85307 1.00000
N6 N 0.53882 0.73972 0.64693 1.00000
N7 N 0.73972 0.53882 0.14693 1.00000
N8 N 0.46118 0.26028 0.35307 1.00000
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