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Ac6Ni2Se3S

Alexandria ALEX

Alex-ID: agm004635608 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac6Ni2Se3S
Alex-ID
agm004635608
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
368.62
ų
晶胞参数 a
7.5222
Å
晶胞参数 b
7.5222
Å
晶胞参数 c
7.9269
Å
α 角
99.07
°
β 角
99.07
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac6Ni2Se3S
Ac
6.00 · 50.0%
Ni
2.00 · 16.7%
Se
3.00 · 25.0%
S
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0496
eV/atom
形成能
-1.3640
eV/atom
校正后总能量
-67.1860
eV
原始总能量
-66.5226
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0284
eV
费米能级态密度
8.1343
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Ac6Se5S Ac2SeS AcNi

计算时间

2022-06-30 06:00:50.802756

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: agm004635608).

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 agm004635608
data_agm004635608
_cell_length_a     7.52218
_cell_length_b     7.52218
_cell_length_c     7.92687
_cell_angle_alpha  99.07211
_cell_angle_beta   99.07211
_cell_angle_gamma  119.99977
_cell_volume       368.61686
_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 0.92348 0.58048 0.77083 1.00000
  Ac2 Ac 0.73377 0.73377 0.22999 1.00000
  Ac3 Ac 0.07652 0.41952 0.22917 1.00000
  Ac4 Ac 0.58048 0.92348 0.77083 1.00000
  Ac5 Ac 0.26623 0.26623 0.77001 1.00000
  Ac6 Ac 0.41952 0.07652 0.22917 1.00000
  Ni1 Ni 0.33237 0.66763 0.00000 1.00000
  Ni2 Ni 0.66763 0.33237 0.00000 1.00000
  Se1 Se 0.16171 0.83829 0.50000 1.00000
  Se2 Se 0.83829 0.16171 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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