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CsTl2W2O7

Alexandria ALEX

Alex-ID: agm004589656 · 空间群: R32 (#155)

Alexandria Database API

基础信息

化学式
CsTl2W2O7
Alex-ID
agm004589656
元素数
4
位点数
12
空间群
R32 (#155)
晶系
trigonal
体积
300.04
ų
晶胞参数 a
6.2112
Å
晶胞参数 b
6.2112
Å
晶胞参数 c
9.6698
Å
α 角
71.27
°
β 角
71.27
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsTl2W2O7
Cs
1.00 · 8.3%
Tl
2.00 · 16.7%
W
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1804
eV/atom
形成能
-1.7239
eV/atom
校正后总能量
-86.8897
eV
原始总能量
-73.2717
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.1402
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_12_spg155

分解产物

Cs3Tl(WO4)2 Tl2WO4 Cs(WO3)3 Tl

计算时间

2022-06-26 02:34:45.287014

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: agm004589656).

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 agm004589656
data_agm004589656
_cell_length_a     6.21122
_cell_length_b     6.21122
_cell_length_c     9.66981
_cell_angle_alpha  71.26655
_cell_angle_beta   71.26655
_cell_angle_gamma  60.00000
_cell_volume       300.03701
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.68691 0.68691 0.93927 1.00000
  Tl2 Tl 0.31309 0.31309 0.06073 1.00000
  W1 W 0.92821 0.92821 0.21538 1.00000
  W2 W 0.07179 0.07179 0.78462 1.00000
  O1 O 0.15377 0.95211 0.28012 1.00000
  O2 O 0.61400 0.15377 0.28012 1.00000
  O3 O 0.95211 0.61400 0.28012 1.00000
  O4 O 0.38600 0.04789 0.71988 1.00000
  O5 O 0.84623 0.38600 0.71988 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.04789 0.84623 0.71988 1.00000
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