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Tl2NiAg2F6

Alexandria ALEX

Alex-ID: agm004577752 · 空间群: C2/m (#12)

基础信息

化学式
Tl2NiAg2F6
Alex-ID
agm004577752
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
192.88
ų
晶胞参数 a
6.0393
Å
晶胞参数 b
6.8720
Å
晶胞参数 c
6.8681
Å
α 角
126.21
°
β 角
90.00
°
γ 角
116.07
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2NiAg2F6
Tl
2.00 · 18.2%
Ni
1.00 · 9.1%
Ag
2.00 · 18.2%
F
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0419
eV/atom
形成能
-1.7363
eV/atom
校正后总能量
-43.8418
eV
原始总能量
-41.6778
eV

电子结构

间接带隙
2.1998
eV
直接带隙
2.2934
eV
费米能级态密度
0.0000
总磁矩
2.0224
μB

其他信息

原型 ID

AB2C2D6_240_spg166

分解产物

Tl3F5 Tl2Ni3F8 NiF2 Ag2F

计算时间

2022-06-23 17:16:19.188634

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: agm004577752).

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 agm004577752
data_agm004577752
_cell_length_a     6.03932
_cell_length_b     6.87200
_cell_length_c     6.86805
_cell_angle_alpha  126.21265
_cell_angle_beta   90.00000
_cell_angle_gamma  116.06659
_cell_volume       192.87885
_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
  Tl1 Tl 0.74784 0.49569 0.16163 1.00000
  Tl2 Tl 0.25216 0.50431 0.83837 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.88823 0.77645 0.71159 1.00000
  Ag2 Ag 0.11177 0.22355 0.28841 1.00000
  F1 F 0.71876 0.43753 0.73582 1.00000
  F2 F 0.22825 0.92596 0.24884 1.00000
  F3 F 0.30229 0.07404 0.75116 1.00000
  F4 F 0.77175 0.07404 0.75116 1.00000
  F5 F 0.69771 0.92596 0.24884 1.00000
  F6 F 0.28124 0.56247 0.26418 1.00000
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