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Ac6Ni2OsCl2

Alexandria ALEX

Alex-ID: agm004587992 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac6Ni2OsCl2
Alex-ID
agm004587992
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
372.17
ų
晶胞参数 a
7.5154
Å
晶胞参数 b
7.5154
Å
晶胞参数 c
8.0472
Å
α 角
98.71
°
β 角
98.71
°
γ 角
120.67
°

组成

元素组成（原子分数）
组成信息
化学式
Ac6Ni2OsCl2
Ac
6.00 · 54.5%
Ni
2.00 · 18.2%
Os
1.00 · 9.1%
Cl
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0187
eV/atom
形成能
-0.8148
eV/atom
校正后总能量
-58.9191
eV
原始总能量
-58.9191
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
5.5481
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Ac6Ni2OsCl3 Ac4Os AcNi

计算时间

2022-06-23 13:37:32.800885

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: agm004587992).

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 agm004587992
data_agm004587992
_cell_length_a     7.51536
_cell_length_b     7.51536
_cell_length_c     8.04721
_cell_angle_alpha  98.71489
_cell_angle_beta   98.71489
_cell_angle_gamma  120.66811
_cell_volume       372.17212
_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
  Ac1 Ac 0.73663 0.73663 0.70982 1.00000
  Ac2 Ac 0.07292 0.39928 0.70793 1.00000
  Ac3 Ac 0.26337 0.26337 0.29018 1.00000
  Ac4 Ac 0.39928 0.07292 0.70793 1.00000
  Ac5 Ac 0.92708 0.60072 0.29207 1.00000
  Ac6 Ac 0.60072 0.92708 0.29207 1.00000
  Ni1 Ni 0.33036 0.66965 0.50000 1.00000
  Ni2 Ni 0.66965 0.33036 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.83508 0.16492 0.00000 1.00000
  Cl2 Cl 0.16492 0.83508 0.00000 1.00000
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