Sr8Tl4As

Alexandria ALEX

Alex-ID: agm097288263 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Sr8Tl4As

Alex-ID

agm097288263

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

540.09

Å³

晶胞参数 a

4.5424

晶胞参数 b

12.2002

晶胞参数 c

11.3147

α 角

59.47

β 角

90.01

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

Sr8Tl4As

8.00 · 61.5%

4.00 · 30.8%

1.00 · 7.7%

能量与稳定性

凸包上方能量

0.1711

eV/atom

形成能

-0.3250

eV/atom

校正后总能量

-31.8559

原始总能量

-31.8559

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.1249

总磁矩

0.0043

μB

其他信息

原型 ID

AB4C8_1257_spg1

分解产物

Sr2Tl Sr5As3 SrTl

计算时间

2025-06-02 10:09:24

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: agm097288263).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm097288263
data_agm097288263
_cell_length_a     4.54237
_cell_length_b     12.20016
_cell_length_c     11.31466
_cell_angle_alpha  59.46726
_cell_angle_beta   90.01064
_cell_angle_gamma  90.00788
_cell_volume       540.08633
_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 0.96137 0.40719 0.97279 1.00000
  Sr2 Sr 0.96150 0.75763 0.29598 1.00000
  Sr3 Sr 0.46139 0.65473 0.64040 1.00000
  Sr4 Sr 0.46159 0.97688 0.66491 1.00000
  Sr5 Sr 0.46145 0.07586 0.23689 1.00000
  Sr6 Sr 0.96231 0.31172 0.40323 1.00000
  Sr7 Sr 0.46149 0.21050 0.81286 1.00000
  Sr8 Sr 0.46155 0.65064 0.07366 1.00000
  Tl1 Tl 0.96157 0.95528 0.89949 1.00000
  Tl2 Tl 0.96150 0.72270 0.82565 1.00000
  Tl3 Tl 0.96126 0.44935 0.60612 1.00000
  Tl4 Tl 0.96149 0.91763 0.48284 1.00000
  As1 As 0.46155 0.90989 0.08518 1.00000

获取直接链接