K4Ho6FeI14
Alexandria ALEXAlex-ID: agm021364042 · 空间群: P4/mnc (#128)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6D14_2_spg128
Ho20Fe5I24 Ho7FeI12 Ho2Fe2I KI
2024-12-06 04:41:05.528166
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021364042).
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 agm021364042
data_agm021364042
_cell_length_a 9.67898
_cell_length_b 9.67898
_cell_length_c 22.12542
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2072.76885
_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
K1 K 0.16860 0.66860 0.25000 1.00000
K2 K 0.83140 0.33140 0.75000 1.00000
K3 K 0.83140 0.33140 0.25000 1.00000
K4 K 0.33140 0.16860 0.75000 1.00000
K5 K 0.66860 0.83140 0.75000 1.00000
K6 K 0.66860 0.83140 0.25000 1.00000
K7 K 0.33140 0.16860 0.25000 1.00000
K8 K 0.16860 0.66860 0.75000 1.00000
Ho1 Ho 0.00000 0.00000 0.12145 1.00000
Ho2 Ho 0.91351 0.74709 0.00000 1.00000
Ho3 Ho 0.50000 0.50000 0.62145 1.00000
Ho4 Ho 0.58649 0.24709 0.50000 1.00000
Ho5 Ho 0.41351 0.75291 0.50000 1.00000
Ho6 Ho 0.24709 0.41351 0.50000 1.00000
Ho7 Ho 0.74709 0.08649 0.00000 1.00000
Ho8 Ho 0.75291 0.58649 0.50000 1.00000
Ho9 Ho 0.08649 0.25291 0.00000 1.00000
Ho10 Ho 0.00000 0.00000 0.87855 1.00000
Ho11 Ho 0.25291 0.91351 0.00000 1.00000
Ho12 Ho 0.50000 0.50000 0.37855 1.00000
Fe1 Fe 0.50000 0.50000 0.50000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
I1 I 0.00000 0.00000 0.26812 1.00000
I2 I 0.19562 0.39566 0.36042 1.00000
I3 I 0.10434 0.30438 0.13958 1.00000
I4 I 0.89566 0.69562 0.13958 1.00000
I5 I 0.80438 0.60434 0.63958 1.00000
I6 I 0.30481 0.09644 0.50000 1.00000
I7 I 0.69562 0.10434 0.86042 1.00000
I8 I 0.89566 0.69562 0.86042 1.00000
I9 I 0.50000 0.50000 0.23188 1.00000
I10 I 0.60434 0.19562 0.36042 1.00000
I11 I 0.59644 0.80481 0.00000 1.00000
I12 I 0.40356 0.19519 0.00000 1.00000
I13 I 0.39566 0.80438 0.36042 1.00000
I14 I 0.19562 0.39566 0.63958 1.00000
I15 I 0.30438 0.89566 0.86042 1.00000
I16 I 0.80481 0.40356 0.00000 1.00000
I17 I 0.09644 0.69519 0.50000 1.00000
I18 I 0.19519 0.59644 0.00000 1.00000
I19 I 0.69519 0.90356 0.50000 1.00000
I20 I 0.69562 0.10434 0.13958 1.00000
I21 I 0.50000 0.50000 0.76812 1.00000
I22 I 0.39566 0.80438 0.63958 1.00000
I23 I 0.80438 0.60434 0.36042 1.00000
I24 I 0.60434 0.19562 0.63958 1.00000
I25 I 0.90356 0.30481 0.50000 1.00000
I26 I 0.30438 0.89566 0.13958 1.00000
I27 I 0.10434 0.30438 0.86042 1.00000
I28 I 0.00000 0.00000 0.73188 1.00000
