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AcNiF6

Alexandria ALEX

Alex-ID: agm003774009 · 空间群: C2/m (#12)

基础信息

化学式
AcNiF6
Alex-ID
agm003774009
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
104.49
ų
晶胞参数 a
4.7277
Å
晶胞参数 b
4.7277
Å
晶胞参数 c
4.8400
Å
α 角
81.82
°
β 角
81.82
°
γ 角
98.28
°

组成

元素组成(原子分数)
组成信息
化学式
AcNiF6
Ac
1.00 · 12.5%
Ni
1.00 · 12.5%
F
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.1442
eV/atom
校正后总能量
-43.5694
eV
原始总能量
-41.4054
eV

电子结构

间接带隙
1.7922
eV
直接带隙
1.8133
eV
费米能级态密度
0.0000
总磁矩
3.0383
μB

其他信息

原型 ID

ABC6_0_spg166

分解产物

AcNiF6

计算时间

2022-04-22 05:10:02.449894

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: agm003774009).

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 agm003774009
data_agm003774009
_cell_length_a     4.72772
_cell_length_b     4.72772
_cell_length_c     4.83999
_cell_angle_alpha  81.81511
_cell_angle_beta   81.81511
_cell_angle_gamma  98.28324
_cell_volume       104.48578
_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 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  F1 F 0.06769 0.70859 0.29033 1.00000
  F2 F 0.70859 0.06769 0.29033 1.00000
  F3 F 0.29141 0.93231 0.70967 1.00000
  F4 F 0.93231 0.29141 0.70967 1.00000
  F5 F 0.28862 0.28862 0.06662 1.00000
  F6 F 0.71138 0.71138 0.93338 1.00000
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