Ca2HoHf3N6
Alexandria ALEXAlex-ID: agm026217296 · 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_28_spg12
Ca3HoHf4N8 CaHoHf2N4
2024-12-19 10:26:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm026217296).
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 agm026217296
data_agm026217296
_cell_length_a 7.47128
_cell_length_b 7.47128
_cell_length_c 6.73094
_cell_angle_alpha 75.34774
_cell_angle_beta 104.65226
_cell_angle_gamma 154.56087
_cell_volume 155.87102
_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 0.83195 0.16805 0.66329 1.00000
Ca2 Ca 0.16805 0.83195 0.33671 1.00000
Ho1 Ho 0.50000 0.50000 0.00000 1.00000
Hf1 Hf 0.50000 0.50000 0.50000 1.00000
Hf2 Hf 0.83239 0.16761 0.16701 1.00000
Hf3 Hf 0.16761 0.83239 0.83299 1.00000
N1 N 0.32797 0.67203 0.93554 1.00000
N2 N 0.65793 0.34207 0.60518 1.00000
N3 N 0.67203 0.32797 0.06446 1.00000
N4 N 0.99380 0.00620 0.26134 1.00000
N5 N 0.00620 0.99380 0.73866 1.00000
N6 N 0.34207 0.65793 0.39482 1.00000
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