导航

HEAS Data Platform · 材料科学计算数据库

TmSnF7

Alexandria ALEX

Alex-ID: agm024211308 · 空间群: P2_1/m (#11)

基础信息

化学式
TmSnF7
Alex-ID
agm024211308
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
271.49
ų
晶胞参数 a
5.7340
Å
晶胞参数 b
5.9559
Å
晶胞参数 c
8.1750
Å
α 角
76.51
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TmSnF7
Tm
2.00 · 11.1%
Sn
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0027
eV/atom
形成能
-3.5958
eV/atom
校正后总能量
-101.5607
eV
原始总能量
-101.5607
eV

电子结构

间接带隙
4.5977
eV
直接带隙
4.5977
eV
费米能级态密度
0.0000
总磁矩
0.1078
μB

其他信息

原型 ID

ABC7_80_spg2

分解产物

TmSnF7

计算时间

2024-08-26 00:57:27.724726

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: agm024211308).

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 agm024211308
data_agm024211308
_cell_length_a     5.73405
_cell_length_b     5.95594
_cell_length_c     8.17496
_cell_angle_alpha  76.51061
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.48632
_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
  Tm1 Tm 0.75000 0.65156 0.31076 1.00000
  Tm2 Tm 0.25000 0.34844 0.68924 1.00000
  Sn1 Sn 0.75000 0.81794 0.77288 1.00000
  Sn2 Sn 0.25000 0.18206 0.22712 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.00000 0.50000 0.50000 1.00000
  F3 F 0.48859 0.93108 0.24150 1.00000
  F4 F 0.98859 0.06892 0.75850 1.00000
  F5 F 0.75000 0.77551 0.02139 1.00000
  F6 F 0.25000 0.22449 0.97861 1.00000
  F7 F 0.01141 0.93108 0.24150 1.00000
  F8 F 0.51141 0.06892 0.75850 1.00000
  F9 F 0.50595 0.41688 0.20308 1.00000
  F10 F 0.00595 0.58312 0.79692 1.00000
  F11 F 0.49405 0.58312 0.79692 1.00000
  F12 F 0.99405 0.41688 0.20308 1.00000
  F13 F 0.75000 0.87285 0.52368 1.00000
  F14 F 0.25000 0.12715 0.47632 1.00000
获取直接链接