IrC3
Alexandria ALEXAlex-ID: agm005223296 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_1414_spg62
C Ir
2023-05-07 01:12:41.360756
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223296).
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 agm005223296
data_agm005223296
_cell_length_a 2.61804
_cell_length_b 4.34189
_cell_length_c 13.80786
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 156.95742
_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
Ir1 Ir 0.25000 0.98551 0.16415 1.00000
Ir2 Ir 0.75000 0.48551 0.33585 1.00000
Ir3 Ir 0.25000 0.51449 0.66415 1.00000
Ir4 Ir 0.75000 0.01449 0.83585 1.00000
C1 C 0.25000 0.85988 0.30471 1.00000
C2 C 0.75000 0.35988 0.19529 1.00000
C3 C 0.25000 0.64012 0.80471 1.00000
C4 C 0.75000 0.14012 0.69529 1.00000
C5 C 0.25000 0.47577 0.97702 1.00000
C6 C 0.75000 0.97577 0.52298 1.00000
C7 C 0.25000 0.02423 0.47702 1.00000
C8 C 0.75000 0.52423 0.02298 1.00000
C9 C 0.25000 0.11812 0.37251 1.00000
C10 C 0.75000 0.61812 0.12749 1.00000
C11 C 0.25000 0.38188 0.87251 1.00000
C12 C 0.75000 0.88188 0.62749 1.00000
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