K2Sm6IrI12
Alexandria ALEXAlex-ID: agm020272474 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6D12_20_spg14
Sm6IrI10 K4Sm6IrI14
2024-09-26 22:58:29.339838
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020272474).
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 agm020272474
data_agm020272474
_cell_length_a 19.21718
_cell_length_b 9.88034
_cell_length_c 9.87169
_cell_angle_alpha 72.11989
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1783.82999
_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 0.31433 0.08673 0.59875 1.00000
K2 K 0.81433 0.41327 0.40125 1.00000
K3 K 0.68567 0.91327 0.40125 1.00000
K4 K 0.18567 0.58673 0.59875 1.00000
Sm1 Sm 0.45363 0.23593 0.99044 1.00000
Sm2 Sm 0.63875 0.40241 0.02055 1.00000
Sm3 Sm 0.54637 0.76407 0.00956 1.00000
Sm4 Sm 0.98585 0.09183 0.70871 1.00000
Sm5 Sm 0.51415 0.59183 0.70871 1.00000
Sm6 Sm 0.86125 0.90241 0.02055 1.00000
Sm7 Sm 0.04637 0.73593 0.99044 1.00000
Sm8 Sm 0.13875 0.09759 0.97945 1.00000
Sm9 Sm 0.95363 0.26407 0.00956 1.00000
Sm10 Sm 0.01415 0.90817 0.29129 1.00000
Sm11 Sm 0.48585 0.40817 0.29129 1.00000
Sm12 Sm 0.36125 0.59759 0.97945 1.00000
Ir1 Ir 0.50000 0.50000 0.00000 1.00000
Ir2 Ir 0.00000 0.00000 0.00000 1.00000
I1 I 0.06737 0.59930 0.31890 1.00000
I2 I 0.20696 0.81209 0.93180 1.00000
I3 I 0.17427 0.99302 0.30513 1.00000
I4 I 0.70696 0.68791 0.06820 1.00000
I5 I 0.43263 0.09930 0.31890 1.00000
I6 I 0.53241 0.69665 0.35020 1.00000
I7 I 0.46759 0.30335 0.64980 1.00000
I8 I 0.10022 0.41760 0.97665 1.00000
I9 I 0.56737 0.90070 0.68110 1.00000
I10 I 0.85697 0.78335 0.35907 1.00000
I11 I 0.35697 0.71665 0.64093 1.00000
I12 I 0.67427 0.50698 0.69487 1.00000
I13 I 0.60022 0.08240 0.02335 1.00000
I14 I 0.03241 0.80335 0.64980 1.00000
I15 I 0.79304 0.18791 0.06820 1.00000
I16 I 0.29304 0.31209 0.93180 1.00000
I17 I 0.89978 0.58240 0.02335 1.00000
I18 I 0.39978 0.91760 0.97665 1.00000
I19 I 0.93263 0.40070 0.68110 1.00000
I20 I 0.64303 0.28335 0.35907 1.00000
I21 I 0.14303 0.21665 0.64093 1.00000
I22 I 0.82573 0.00698 0.69487 1.00000
I23 I 0.96759 0.19665 0.35020 1.00000
I24 I 0.32573 0.49302 0.30513 1.00000
