Ca3HfZr2N6
Alexandria ALEXAlex-ID: agm044669482 · 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_1_spg12
CaZrN2 CaHfN2
2024-08-25 00:05:30.444519
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044669482).
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 agm044669482
data_agm044669482
_cell_length_a 5.74583
_cell_length_b 5.74583
_cell_length_c 5.94004
_cell_angle_alpha 80.72214
_cell_angle_beta 80.72214
_cell_angle_gamma 119.99928
_cell_volume 160.76429
_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 0.83337 0.16663 0.00000 1.00000
Ca2 Ca 0.16663 0.83337 0.00000 1.00000
Ca3 Ca 0.50000 0.50000 0.00000 1.00000
Hf1 Hf 0.00000 0.00000 0.50000 1.00000
Zr1 Zr 0.66665 0.33335 0.50000 1.00000
Zr2 Zr 0.33335 0.66665 0.50000 1.00000
N1 N 0.59843 0.92834 0.71498 1.00000
N2 N 0.74173 0.74173 0.28508 1.00000
N3 N 0.40157 0.07166 0.28502 1.00000
N4 N 0.92834 0.59843 0.71498 1.00000
N5 N 0.25827 0.25827 0.71492 1.00000
N6 N 0.07166 0.40157 0.28502 1.00000
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