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Tl2ZnCr3F12

Alexandria ALEX

Alex-ID: agm031761825 · 空间群: R-3m (#166)

基础信息

化学式
Tl2ZnCr3F12
Alex-ID
agm031761825
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
297.55
ų
晶胞参数 a
7.4282
Å
晶胞参数 b
7.4282
Å
晶胞参数 c
7.4470
Å
α 角
60.84
°
β 角
119.16
°
γ 角
118.46
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2ZnCr3F12
Tl
2.00 · 11.1%
Zn
1.00 · 5.6%
Cr
3.00 · 16.7%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0070
eV/atom
形成能
-2.7413
eV/atom
校正后总能量
-101.2717
eV
原始总能量
-95.2327
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1117
eV
费米能级态密度
3.1668
总磁矩
10.0000
μB

其他信息

原型 ID

AB2C3D12_95_spg166

分解产物

TlCrF4 TlZnCrF6 CrF2

计算时间

2024-12-17 17:02:37

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: agm031761825).

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 agm031761825
data_agm031761825
_cell_length_a     7.42823
_cell_length_b     7.42823
_cell_length_c     7.44701
_cell_angle_alpha  60.84050
_cell_angle_beta   119.15950
_cell_angle_gamma  118.46126
_cell_volume       297.55326
_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 0.34499 0.65501 0.66824 1.00000
  Tl2 Tl 0.65501 0.34499 0.33176 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  F1 F 0.05816 0.30964 0.31866 1.00000
  F2 F 0.67405 0.93050 0.92465 1.00000
  F3 F 0.06950 0.32595 0.92465 1.00000
  F4 F 0.69036 0.94184 0.31866 1.00000
  F5 F 0.07167 0.92833 0.32800 1.00000
  F6 F 0.68313 0.31687 0.94424 1.00000
  F7 F 0.94184 0.69036 0.68134 1.00000
  F8 F 0.32595 0.06950 0.07535 1.00000
  F9 F 0.93050 0.67405 0.07535 1.00000
  F10 F 0.30964 0.05816 0.68134 1.00000
  F11 F 0.92833 0.07167 0.67200 1.00000
  F12 F 0.31687 0.68313 0.05576 1.00000
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