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SrTl2B

Alexandria ALEX

Alex-ID: agm002024913 · 空间群: P1 (#1)

基础信息

化学式
SrTl2B
Alex-ID
agm002024913
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
220.40
ų
晶胞参数 a
5.3519
Å
晶胞参数 b
6.4036
Å
晶胞参数 c
7.3400
Å
α 角
96.37
°
β 角
103.47
°
γ 角
112.47
°

组成

元素组成(原子分数)
组成信息
化学式
SrTl2B
Sr
2.00 · 25.0%
Tl
4.00 · 50.0%
B
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.4779
eV/atom
形成能
0.1361
eV/atom
校正后总能量
-25.1103
eV
原始总能量
-25.1103
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2008
eV
费米能级态密度
2.3742
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_3585_spg1

分解产物

SrTl5 SrTl2 SrB6

计算时间

2021-09-28 11:56:32

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: agm002024913).

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 agm002024913
data_agm002024913
_cell_length_a     5.35194
_cell_length_b     6.40357
_cell_length_c     7.33996
_cell_angle_alpha  96.36957
_cell_angle_beta   103.46601
_cell_angle_gamma  112.46740
_cell_volume       220.40161
_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
  Sr1 Sr 0.88107 0.54923 0.71270 1.00000
  Sr2 Sr 0.98893 0.93519 0.22381 1.00000
  Tl1 Tl 0.25801 0.16378 0.78617 1.00000
  Tl2 Tl 0.58094 0.91789 0.57520 1.00000
  Tl3 Tl 0.27386 0.54012 0.18580 1.00000
  Tl4 Tl 0.66414 0.28721 0.21848 1.00000
  B1 B 0.39077 0.87957 0.02346 1.00000
  B2 B 0.51684 0.80908 0.86648 1.00000
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