Ca8Ni17Sb14
Alexandria ALEXAlex-ID: agm017381300 · 空间群: I4cm (#108)
基础信息
化学式
Ca8Ni17Sb14
Alex-ID
agm017381300
元素数
3
位点数
78
空间群
I4cm (#108)
晶系
tetragonal
体积
1,512.45
ų
晶胞参数 a
13.4325
Å
晶胞参数 b
13.4325
Å
晶胞参数 c
13.4325
Å
α 角
126.57
°
β 角
126.57
°
γ 角
78.96
°
组成
元素组成（原子分数）
组成信息
化学式
Ca8Ni17Sb14
Ca
16.00 · 20.5%
Ni
34.00 · 43.6%
Sb
28.00 · 35.9%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.5101
eV/atom
校正后总能量
-383.8971
eV
原始总能量
-383.8971
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
48.9465
总磁矩
0.0008
μB
其他信息
原型 ID
A8B14C17_0_spg108
分解产物
Ca8Ni17Sb14
计算时间
2025-03-19 08:16:10.601582
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017381300).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm017381300
data_agm017381300
_cell_length_a 13.43250
_cell_length_b 13.43250
_cell_length_c 13.43250
_cell_angle_alpha 126.56615
_cell_angle_beta 126.56615
_cell_angle_gamma 78.95961
_cell_volume 1512.45433
_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
Ca1 Ca 0.06282 0.56282 0.98738 1.00000
Ca2 Ca 0.57544 0.07544 0.01262 1.00000
Ca3 Ca 0.07544 0.06282 0.50000 1.00000
Ca4 Ca 0.56282 0.57544 0.50000 1.00000
Ca5 Ca 0.82714 0.82714 0.00000 1.00000
Ca6 Ca 0.32714 0.32714 0.00000 1.00000
Ca7 Ca 0.32261 0.82261 0.50000 1.00000
Ca8 Ca 0.82261 0.32261 0.50000 1.00000
Ca9 Ca 0.58039 0.82337 0.25398 1.00000
Ca10 Ca 0.56939 0.32641 0.74602 1.00000
Ca11 Ca 0.32641 0.58039 0.75702 1.00000
Ca12 Ca 0.08039 0.82641 0.75702 1.00000
Ca13 Ca 0.82337 0.56939 0.24298 1.00000
Ca14 Ca 0.06939 0.32337 0.24298 1.00000
Ca15 Ca 0.82641 0.06939 0.74602 1.00000
Ca16 Ca 0.32337 0.08039 0.25398 1.00000
Ni1 Ni 0.90487 0.14364 0.27792 1.00000
Ni2 Ni 0.86572 0.62695 0.72208 1.00000
Ni3 Ni 0.62695 0.90487 0.76123 1.00000
Ni4 Ni 0.40487 0.12695 0.76123 1.00000
Ni5 Ni 0.14364 0.86572 0.23877 1.00000
Ni6 Ni 0.36572 0.64364 0.23877 1.00000
Ni7 Ni 0.12695 0.36572 0.72208 1.00000
Ni8 Ni 0.64364 0.40487 0.27792 1.00000
Ni9 Ni 0.81982 0.31982 0.73751 1.00000
Ni10 Ni 0.58231 0.08231 0.26249 1.00000
Ni11 Ni 0.08231 0.81982 0.50000 1.00000
Ni12 Ni 0.31982 0.58231 0.50000 1.00000
Ni13 Ni 0.07436 0.57436 0.75133 1.00000
Ni14 Ni 0.82303 0.32303 0.24867 1.00000
Ni15 Ni 0.32303 0.07436 0.50000 1.00000
Ni16 Ni 0.57436 0.82303 0.50000 1.00000
Ni17 Ni 0.75267 0.25267 0.96958 1.00000
Ni18 Ni 0.28309 0.78309 0.03042 1.00000
Ni19 Ni 0.78309 0.75267 0.50000 1.00000
Ni20 Ni 0.25267 0.28309 0.50000 1.00000
Ni21 Ni 0.82026 0.81551 0.23989 1.00000
Ni22 Ni 0.57562 0.58037 0.76011 1.00000
Ni23 Ni 0.58037 0.82026 0.00475 1.00000
Ni24 Ni 0.32026 0.08037 0.00475 1.00000
Ni25 Ni 0.81551 0.57562 0.99525 1.00000
Ni26 Ni 0.07562 0.31551 0.99525 1.00000
Ni27 Ni 0.08037 0.07562 0.76011 1.00000
Ni28 Ni 0.31551 0.32026 0.23989 1.00000
Ni29 Ni 0.31853 0.81853 0.74606 1.00000
Ni30 Ni 0.07247 0.57247 0.25394 1.00000
Ni31 Ni 0.57247 0.31853 0.50000 1.00000
Ni32 Ni 0.81853 0.07247 0.50000 1.00000
Ni33 Ni 0.99803 0.99803 0.00000 1.00000
Ni34 Ni 0.49803 0.49803 0.00000 1.00000
Sb1 Sb 0.01380 0.75927 0.24354 1.00000
Sb2 Sb 0.51573 0.77026 0.75646 1.00000
Sb3 Sb 0.77026 0.01380 0.25453 1.00000
Sb4 Sb 0.51380 0.27026 0.25453 1.00000
Sb5 Sb 0.75927 0.51573 0.74547 1.00000
Sb6 Sb 0.01573 0.25927 0.74547 1.00000
Sb7 Sb 0.27026 0.01573 0.75646 1.00000
Sb8 Sb 0.25927 0.51380 0.24354 1.00000
Sb9 Sb 0.09603 0.07094 0.27584 1.00000
Sb10 Sb 0.79510 0.82019 0.72416 1.00000
Sb11 Sb 0.82019 0.09603 0.02510 1.00000
Sb12 Sb 0.59603 0.32019 0.02510 1.00000
Sb13 Sb 0.07094 0.79510 0.97490 1.00000
Sb14 Sb 0.29510 0.57094 0.97490 1.00000
Sb15 Sb 0.32019 0.29510 0.72416 1.00000
Sb16 Sb 0.57094 0.59603 0.27584 1.00000
Sb17 Sb 0.62404 0.62404 0.00000 1.00000
Sb18 Sb 0.12404 0.12404 0.00000 1.00000
Sb19 Sb 0.55506 0.05506 0.68732 1.00000
Sb20 Sb 0.36774 0.86774 0.31268 1.00000
Sb21 Sb 0.86774 0.55506 0.50000 1.00000
Sb22 Sb 0.05506 0.36774 0.50000 1.00000
Sb23 Sb 0.12709 0.62709 0.50000 1.00000
Sb24 Sb 0.62709 0.12709 0.50000 1.00000
Sb25 Sb 0.88252 0.38252 0.99084 1.00000
Sb26 Sb 0.39168 0.89168 0.00916 1.00000
Sb27 Sb 0.89168 0.88252 0.50000 1.00000
Sb28 Sb 0.38252 0.39168 0.50000 1.00000
