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LiTl6Si2O7

Alexandria ALEX

Alex-ID: agm005259149 · 空间群: P1 (#1)

基础信息

化学式
LiTl6Si2O7
Alex-ID
agm005259149
元素数
4
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
358.80
ų
晶胞参数 a
5.3427
Å
晶胞参数 b
8.9899
Å
晶胞参数 c
8.4120
Å
α 角
63.02
°
β 角
85.72
°
γ 角
86.19
°

组成

元素组成(原子分数)
组成信息
化学式
LiTl6Si2O7
Li
1.00 · 6.3%
Tl
6.00 · 37.5%
Si
2.00 · 12.5%
O
7.00 · 43.8%

能量与稳定性

凸包上方能量
0.1783
eV/atom
形成能
-1.7416
eV/atom
校正后总能量
-89.5305
eV
原始总能量
-84.6144
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
2.7554
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6D7_13_spg1

分解产物

Tl6Si2O7 Li2SiO3 Li4SiO4 Tl

计算时间

2023-05-07 07:14:12.632086

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: agm005259149).

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 agm005259149
data_agm005259149
_cell_length_a     5.34270
_cell_length_b     8.98986
_cell_length_c     8.41195
_cell_angle_alpha  63.01614
_cell_angle_beta   85.72151
_cell_angle_gamma  86.18838
_cell_volume       358.79736
_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
  Li1 Li 0.79684 0.48266 0.07879 1.00000
  Tl1 Tl 0.24330 0.76267 0.91827 1.00000
  Tl2 Tl 0.29390 0.85951 0.44044 1.00000
  Tl3 Tl 0.28212 0.38076 0.73339 1.00000
  Tl4 Tl 0.82072 0.11249 0.17019 1.00000
  Tl5 Tl 0.80415 0.16194 0.57362 1.00000
  Tl6 Tl 0.89231 0.63674 0.32078 1.00000
  Si1 Si 0.80601 0.71342 0.68792 1.00000
  Si2 Si 0.28118 0.33400 0.28390 1.00000
  O1 O 0.73249 0.88826 0.51893 1.00000
  O2 O 0.86104 0.55215 0.65276 1.00000
  O3 O 0.70546 0.68574 0.88288 1.00000
  O4 O 0.15500 0.14768 0.35194 1.00000
  O5 O 0.19449 0.39620 0.43963 1.00000
  O6 O 0.15321 0.46521 0.09595 1.00000
  O7 O 0.59178 0.31825 0.26247 1.00000
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