导航

HEAS Data Platform · 材料科学计算数据库

Sr8Ni2Cl

Alexandria ALEX

Alex-ID: agm005999529 · 空间群: C2/m (#12)

基础信息

化学式
Sr8Ni2Cl
Alex-ID
agm005999529
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
464.53
ų
晶胞参数 a
6.2415
Å
晶胞参数 b
8.6823
Å
晶胞参数 c
11.2783
Å
α 角
130.47
°
β 角
90.00
°
γ 角
91.87
°

组成

元素组成(原子分数)
组成信息
化学式
Sr8Ni2Cl
Sr
8.00 · 72.7%
Cl
1.00 · 9.1%
Ni
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1199
eV/atom
形成能
-0.3111
eV/atom
校正后总能量
-29.7595
eV
原始总能量
-29.7595
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.0189
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_493_spg12

分解产物

Sr6Ni Sr2Ni2Cl SrCl2

计算时间

2023-10-12 05:40:53.596567

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: agm005999529).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005999529
data_agm005999529
_cell_length_a     6.24148
_cell_length_b     8.68235
_cell_length_c     11.27826
_cell_angle_alpha  130.46975
_cell_angle_beta   89.99590
_cell_angle_gamma  91.86861
_cell_volume       464.52570
_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
  Sr1 Sr 0.25309 0.78237 0.39128 1.00000
  Sr2 Sr 0.74691 0.21763 0.60871 1.00000
  Sr3 Sr 0.75591 0.75640 0.12148 1.00000
  Sr4 Sr 0.24393 0.24327 0.36545 1.00000
  Sr5 Sr 0.28205 0.67077 0.83507 1.00000
  Sr6 Sr 0.24410 0.24360 0.87850 1.00000
  Sr7 Sr 0.75607 0.75673 0.63454 1.00000
  Sr8 Sr 0.71796 0.32923 0.16491 1.00000
  Cl1 Cl 1.00000 0.00000 0.99999 1.00000
  Ni1 Ni 0.24589 0.23683 0.61875 1.00000
  Ni2 Ni 0.75411 0.76317 0.38123 1.00000
获取直接链接