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TlSF

Alexandria ALEX

Alex-ID: agm079293468 · 空间群: P-1 (#2)

基础信息

化学式
TlSF
Alex-ID
agm079293468
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
537.85
ų
晶胞参数 a
7.8468
Å
晶胞参数 b
7.9676
Å
晶胞参数 c
9.3246
Å
α 角
101.72
°
β 角
96.16
°
γ 角
106.79
°

组成

元素组成(原子分数)
组成信息
化学式
TlSF
Tl
6.00 · 33.3%
S
6.00 · 33.3%
F
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0072
eV/atom
形成能
-1.4909
eV/atom
校正后总能量
-74.3214
eV
原始总能量
-70.3406
eV

电子结构

间接带隙
2.2038
eV
直接带隙
2.2260
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_125_spg148

分解产物

TlS3F TlF

计算时间

2025-02-13 00:04:10.038199

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: agm079293468).

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 agm079293468
data_agm079293468
_cell_length_a     7.84679
_cell_length_b     7.96762
_cell_length_c     9.32460
_cell_angle_alpha  101.71863
_cell_angle_beta   96.15988
_cell_angle_gamma  106.79334
_cell_volume       537.84579
_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 0.63299 0.80758 0.04909 1.00000
  Tl2 Tl 0.36701 0.19242 0.95091 1.00000
  Tl3 Tl 0.88754 0.32287 0.13573 1.00000
  Tl4 Tl 0.11246 0.67713 0.86427 1.00000
  Tl5 Tl 0.10791 0.88989 0.27693 1.00000
  Tl6 Tl 0.89209 0.11011 0.72307 1.00000
  S1 S 0.34951 0.42937 0.64242 1.00000
  S2 S 0.65049 0.57063 0.35758 1.00000
  S3 S 0.26555 0.53113 0.46907 1.00000
  S4 S 0.73445 0.46887 0.53093 1.00000
  S5 S 0.50076 0.27566 0.54714 1.00000
  S6 S 0.49924 0.72434 0.45286 1.00000
  F1 F 0.88937 0.04613 0.22801 1.00000
  F2 F 0.11063 0.95387 0.77199 1.00000
  F3 F 0.70444 0.06005 0.92150 1.00000
  F4 F 0.29556 0.93995 0.07850 1.00000
  F5 F 0.90367 0.68206 0.04081 1.00000
  F6 F 0.09633 0.31794 0.95919 1.00000
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