Sc3Ni11Ge4
Alexandria ALEXAlex-ID: agm005243134 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C11_14_spg194
Sc6Ni16Ge7 ScNi3 Sc2(Ni3Ge)3
2024-10-09 02:16:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243134).
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 agm005243134
data_agm005243134
_cell_length_a 8.09649
_cell_length_b 8.09649
_cell_length_c 8.44752
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00241
_cell_volume 479.56003
_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 0.80320 0.60640 0.75000 1.00000
Sc2 Sc 0.80320 0.19680 0.75000 1.00000
Sc3 Sc 0.39360 0.19680 0.75000 1.00000
Sc4 Sc 0.19680 0.39360 0.25000 1.00000
Sc5 Sc 0.19680 0.80320 0.25000 1.00000
Sc6 Sc 0.60640 0.80320 0.25000 1.00000
Ni1 Ni 0.84669 0.69337 0.09423 1.00000
Ni2 Ni 0.84668 0.15332 0.09424 1.00000
Ni3 Ni 0.30663 0.15331 0.09423 1.00000
Ni4 Ni 0.15331 0.30663 0.90577 1.00000
Ni5 Ni 0.15332 0.84668 0.90576 1.00000
Ni6 Ni 0.69337 0.84669 0.90577 1.00000
Ni7 Ni 0.15331 0.30663 0.59423 1.00000
Ni8 Ni 0.15332 0.84668 0.59424 1.00000
Ni9 Ni 0.69337 0.84669 0.59423 1.00000
Ni10 Ni 0.84669 0.69337 0.40577 1.00000
Ni11 Ni 0.84668 0.15332 0.40576 1.00000
Ni12 Ni 0.30663 0.15331 0.40577 1.00000
Ni13 Ni 0.43617 0.87235 0.75000 1.00000
Ni14 Ni 0.43617 0.56383 0.75000 1.00000
Ni15 Ni 0.12765 0.56383 0.75000 1.00000
Ni16 Ni 0.56383 0.12765 0.25000 1.00000
Ni17 Ni 0.56383 0.43617 0.25000 1.00000
Ni18 Ni 0.87235 0.43617 0.25000 1.00000
Ni19 Ni 0.66666 0.33334 0.50418 1.00000
Ni20 Ni 0.33334 0.66666 0.49582 1.00000
Ni21 Ni 0.33334 0.66666 0.00418 1.00000
Ni22 Ni 0.66666 0.33334 0.99582 1.00000
Ge1 Ge 0.50000 0.00000 0.50000 1.00000
Ge2 Ge 0.50000 0.50000 0.50000 1.00000
Ge3 Ge 0.00000 0.50000 0.50000 1.00000
Ge4 Ge 0.50000 0.00000 0.00000 1.00000
Ge5 Ge 0.50000 0.50000 0.00000 1.00000
Ge6 Ge 0.00000 0.50000 0.00000 1.00000
Ge7 Ge 1.00000 0.00000 0.75000 1.00000
Ge8 Ge 0.00000 1.00000 0.25000 1.00000
