Sc2Mn4P3
Alexandria ALEXAlex-ID: agm017115006 · 空间群: P-62m (#189)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_66_spg189
Sc(Mn2P)2 ScP
2024-08-24 23:45:01.741791
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017115006).
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 agm017115006
data_agm017115006
_cell_length_a 12.58350
_cell_length_b 12.58350
_cell_length_c 3.58288
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 491.32172
_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
Sc1 Sc 0.82629 0.82629 0.00000 1.00000
Sc2 Sc 0.17371 0.00000 0.00000 1.00000
Sc3 Sc 0.00000 0.17371 0.00000 1.00000
Sc4 Sc 0.66667 0.33333 0.50000 1.00000
Sc5 Sc 0.33333 0.66667 0.50000 1.00000
Sc6 Sc 0.45605 0.45605 0.50000 1.00000
Sc7 Sc 0.54395 0.00000 0.50000 1.00000
Sc8 Sc 0.00000 0.54395 0.50000 1.00000
Mn1 Mn 0.28530 0.28530 0.00000 1.00000
Mn2 Mn 0.71470 0.00000 0.00000 1.00000
Mn3 Mn 0.00000 0.71470 0.00000 1.00000
Mn4 Mn 0.82656 0.62669 0.50000 1.00000
Mn5 Mn 0.37331 0.19988 0.50000 1.00000
Mn6 Mn 0.80012 0.17344 0.50000 1.00000
Mn7 Mn 0.19988 0.37331 0.50000 1.00000
Mn8 Mn 0.17344 0.80012 0.50000 1.00000
Mn9 Mn 0.62669 0.82656 0.50000 1.00000
Mn10 Mn 0.65709 0.53325 0.00000 1.00000
Mn11 Mn 0.46675 0.12384 0.00000 1.00000
Mn12 Mn 0.87616 0.34291 0.00000 1.00000
Mn13 Mn 0.12384 0.46675 0.00000 1.00000
Mn14 Mn 0.34291 0.87616 0.00000 1.00000
Mn15 Mn 0.53325 0.65709 0.00000 1.00000
Mn16 Mn 0.00000 0.00000 0.50000 1.00000
P1 P 0.17423 0.17423 0.50000 1.00000
P2 P 0.82577 0.00000 0.50000 1.00000
P3 P 0.00000 0.82577 0.50000 1.00000
P4 P 0.82991 0.50871 0.00000 1.00000
P5 P 0.49129 0.32120 0.00000 1.00000
P6 P 0.67880 0.17009 0.00000 1.00000
P7 P 0.32120 0.49129 0.00000 1.00000
P8 P 0.17009 0.67880 0.00000 1.00000
P9 P 0.50871 0.82991 0.00000 1.00000
P10 P 0.66287 0.66287 0.50000 1.00000
P11 P 0.33713 0.00000 0.50000 1.00000
P12 P 0.00000 0.33713 0.50000 1.00000
