FeTcP6
Alexandria ALEXAlex-ID: agm005803966 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_89_spg12
FeP2 TcP4
2023-07-25 01:42:56.902537
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803966).
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 agm005803966
data_agm005803966
_cell_length_a 6.81725
_cell_length_b 6.81725
_cell_length_c 6.97617
_cell_angle_alpha 108.46186
_cell_angle_beta 108.27377
_cell_angle_gamma 110.79822
_cell_volume 252.14087
_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 0.00000 0.00000 0.50000 1.00000
Fe2 Fe 0.50000 0.50000 0.50000 1.00000
Tc1 Tc 0.00000 0.50000 0.00000 1.00000
Tc2 Tc 0.50000 0.00000 0.00000 1.00000
P1 P 0.13293 0.63059 0.76352 1.00000
P2 P 0.86707 0.36941 0.23648 1.00000
P3 P 0.85386 0.65527 0.50913 1.00000
P4 P 0.14614 0.34473 0.49087 1.00000
P5 P 0.78707 0.13100 0.62847 1.00000
P6 P 0.21293 0.86900 0.37153 1.00000
P7 P 0.49747 0.84141 0.62847 1.00000
P8 P 0.50253 0.15859 0.37153 1.00000
P9 P 0.66310 0.79036 0.15594 1.00000
P10 P 0.33690 0.20964 0.84406 1.00000
P11 P 0.63442 0.50716 0.84406 1.00000
P12 P 0.36558 0.49284 0.15594 1.00000
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