Ca3Zr2N4
Alexandria ALEXAlex-ID: agm005690178 · 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
A2B3C4_992_spg12
CaZrN2 Ca
2023-06-27 18:43:46.699839
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690178).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005690178
data_agm005690178
_cell_length_a 3.47477
_cell_length_b 6.01452
_cell_length_c 7.62436
_cell_angle_alpha 77.14484
_cell_angle_beta 76.82811
_cell_angle_gamma 73.20996
_cell_volume 146.42335
_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 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.19549 0.41188 0.19714 1.00000
Ca3 Ca 0.80451 0.58812 0.80286 1.00000
Zr1 Zr 0.60678 0.16192 0.62453 1.00000
Zr2 Zr 0.39322 0.83808 0.37547 1.00000
N1 N 0.80497 0.06494 0.32512 1.00000
N2 N 0.19503 0.93506 0.67488 1.00000
N3 N 0.41781 0.29535 0.86903 1.00000
N4 N 0.58219 0.70465 0.13097 1.00000
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