Nb(FeP4)4
Alexandria ALEXAlex-ID: agm008244338 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C16_5_spg15
FeP4 FeP2 NbP
2025-01-24 18:56:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008244338).
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 agm008244338
data_agm008244338
_cell_length_a 10.39667
_cell_length_b 10.39667
_cell_length_c 10.86860
_cell_angle_alpha 80.19383
_cell_angle_beta 99.80617
_cell_angle_gamma 148.45097
_cell_volume 604.98203
_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
Nb1 Nb 0.62221 0.62221 0.75000 1.00000
Nb2 Nb 0.37779 0.37779 0.25000 1.00000
Fe1 Fe 0.35854 0.85861 0.89133 1.00000
Fe2 Fe 0.85861 0.35854 0.60867 1.00000
Fe3 Fe 0.64146 0.14139 0.10867 1.00000
Fe4 Fe 0.14139 0.64146 0.39133 1.00000
Fe5 Fe 0.78466 0.99943 0.42217 1.00000
Fe6 Fe 0.99943 0.78466 0.07783 1.00000
Fe7 Fe 0.21534 0.00057 0.57783 1.00000
Fe8 Fe 0.00057 0.21534 0.92217 1.00000
P1 P 0.25451 0.26973 0.89416 1.00000
P2 P 0.26973 0.25451 0.60584 1.00000
P3 P 0.74549 0.73027 0.10584 1.00000
P4 P 0.73027 0.74549 0.39416 1.00000
P5 P 0.65313 0.40178 0.83380 1.00000
P6 P 0.40178 0.65313 0.66620 1.00000
P7 P 0.34687 0.59822 0.16620 1.00000
P8 P 0.59822 0.34687 0.33380 1.00000
P9 P 0.29599 0.00769 0.78101 1.00000
P10 P 0.00769 0.29599 0.71899 1.00000
P11 P 0.96698 0.09991 0.12371 1.00000
P12 P 0.09991 0.96698 0.37629 1.00000
P13 P 0.03302 0.90009 0.87629 1.00000
P14 P 0.90009 0.03302 0.62371 1.00000
P15 P 0.18952 0.32771 0.42053 1.00000
P16 P 0.32771 0.18952 0.07947 1.00000
P17 P 0.81048 0.67229 0.57947 1.00000
P18 P 0.67229 0.81048 0.92053 1.00000
P19 P 0.38890 0.67985 0.45737 1.00000
P20 P 0.67985 0.38890 0.04263 1.00000
P21 P 0.61110 0.32015 0.54263 1.00000
P22 P 0.32015 0.61110 0.95737 1.00000
P23 P 0.81305 0.23133 0.43829 1.00000
P24 P 0.23133 0.81305 0.06171 1.00000
P25 P 0.18695 0.76867 0.56171 1.00000
P26 P 0.76867 0.18695 0.93829 1.00000
P27 P 0.06030 0.50990 0.19663 1.00000
P28 P 0.50990 0.06030 0.30337 1.00000
P29 P 0.93970 0.49010 0.80337 1.00000
P30 P 0.49010 0.93970 0.69663 1.00000
P31 P 0.99231 0.70401 0.28101 1.00000
P32 P 0.70401 0.99231 0.21899 1.00000
