ZrFeP3
Alexandria ALEXAlex-ID: agm006221997 · 空间群: Pbam (#55)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4465_spg55
FeP2 ZrP
2024-10-21 06:36:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006221997).
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 agm006221997
data_agm006221997
_cell_length_a 5.83652
_cell_length_b 8.14277
_cell_length_c 13.41065
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 637.34697
_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
Fe1 Fe 0.38558 0.00000 0.14865 1.00000
Fe2 Fe 0.61442 0.00000 0.85135 1.00000
Fe3 Fe 0.11442 0.00000 0.64865 1.00000
Fe4 Fe 0.88558 0.00000 0.35135 1.00000
Fe5 Fe 0.42777 0.50000 0.12436 1.00000
Fe6 Fe 0.57223 0.50000 0.87564 1.00000
Fe7 Fe 0.07223 0.50000 0.62436 1.00000
Fe8 Fe 0.92777 0.50000 0.37564 1.00000
P1 P 0.53242 0.00000 0.30144 1.00000
P2 P 0.46758 0.00000 0.69856 1.00000
P3 P 0.96758 0.00000 0.80144 1.00000
P4 P 0.03242 0.00000 0.19856 1.00000
P5 P 0.72131 0.50000 0.02640 1.00000
P6 P 0.27869 0.50000 0.97360 1.00000
P7 P 0.77869 0.50000 0.52640 1.00000
P8 P 0.22131 0.50000 0.47360 1.00000
P9 P 0.73523 0.27045 0.35493 1.00000
P10 P 0.26477 0.27045 0.64507 1.00000
P11 P 0.76477 0.72955 0.85493 1.00000
P12 P 0.23523 0.72955 0.14507 1.00000
P13 P 0.26477 0.72955 0.64507 1.00000
P14 P 0.73523 0.72955 0.35493 1.00000
P15 P 0.23523 0.27045 0.14507 1.00000
P16 P 0.76477 0.27045 0.85493 1.00000
P17 P 0.00000 0.13268 0.50000 1.00000
P18 P 0.50000 0.86732 0.00000 1.00000
P19 P 0.00000 0.86732 0.50000 1.00000
P20 P 0.50000 0.13268 0.00000 1.00000
P21 P 0.00000 0.27705 0.00000 1.00000
P22 P 0.50000 0.72295 0.50000 1.00000
P23 P 0.00000 0.72295 0.00000 1.00000
P24 P 0.50000 0.27705 0.50000 1.00000
Zr1 Zr 0.73589 0.23957 0.16349 1.00000
Zr2 Zr 0.26411 0.23957 0.83651 1.00000
Zr3 Zr 0.76411 0.76043 0.66349 1.00000
Zr4 Zr 0.23589 0.76043 0.33651 1.00000
Zr5 Zr 0.26411 0.76043 0.83651 1.00000
Zr6 Zr 0.73589 0.76043 0.16349 1.00000
Zr7 Zr 0.23589 0.23957 0.33651 1.00000
Zr8 Zr 0.76411 0.23957 0.66349 1.00000
