Ca7Fe2C11
Alexandria ALEXAlex-ID: agm007987902 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B7C11_1_spg63
Ca7Fe2C11
2024-09-26 00:16:27.357005
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007987902).
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 agm007987902
data_agm007987902
_cell_length_a 8.14329
_cell_length_b 8.14329
_cell_length_c 20.50445
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 154.14241
_cell_volume 593.02096
_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 0.90440 0.09560 0.25000 1.00000
Ca2 Ca 0.09560 0.90440 0.75000 1.00000
Ca3 Ca 0.47212 0.52788 0.62478 1.00000
Ca4 Ca 0.52788 0.47212 0.37522 1.00000
Ca5 Ca 0.52788 0.47212 0.12478 1.00000
Ca6 Ca 0.47212 0.52788 0.87522 1.00000
Ca7 Ca 0.66067 0.33933 0.53153 1.00000
Ca8 Ca 0.33933 0.66067 0.46847 1.00000
Ca9 Ca 0.33933 0.66067 0.03153 1.00000
Ca10 Ca 0.66067 0.33933 0.96847 1.00000
Ca11 Ca 0.72722 0.27278 0.16261 1.00000
Ca12 Ca 0.27278 0.72722 0.83739 1.00000
Ca13 Ca 0.27278 0.72722 0.66261 1.00000
Ca14 Ca 0.72722 0.27278 0.33739 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
Fe3 Fe 0.09209 0.90791 0.25000 1.00000
Fe4 Fe 0.90791 0.09209 0.75000 1.00000
C1 C 0.55971 0.44029 0.25000 1.00000
C2 C 0.44029 0.55971 0.75000 1.00000
C3 C 0.28721 0.71279 0.25000 1.00000
C4 C 0.71279 0.28721 0.75000 1.00000
C5 C 0.20433 0.79567 0.25000 1.00000
C6 C 0.79567 0.20433 0.75000 1.00000
C7 C 0.81905 0.18095 0.56713 1.00000
C8 C 0.18095 0.81905 0.43287 1.00000
C9 C 0.18095 0.81905 0.06713 1.00000
C10 C 0.81905 0.18095 0.93287 1.00000
C11 C 0.88380 0.11620 0.12482 1.00000
C12 C 0.11620 0.88380 0.87518 1.00000
C13 C 0.11620 0.88380 0.62482 1.00000
C14 C 0.88380 0.11620 0.37518 1.00000
C15 C 0.89619 0.10381 0.54589 1.00000
C16 C 0.10381 0.89619 0.45411 1.00000
C17 C 0.10381 0.89619 0.04589 1.00000
C18 C 0.89619 0.10381 0.95411 1.00000
C19 C 0.93449 0.06551 0.42419 1.00000
C20 C 0.06551 0.93449 0.57581 1.00000
C21 C 0.06551 0.93449 0.92419 1.00000
C22 C 0.93449 0.06551 0.07581 1.00000
