导航

HEAS Data Platform · 材料科学计算数据库

Sr3Tl4Pb7

Alexandria ALEX

Alex-ID: agm010101455 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sr3Tl4Pb7
Alex-ID
agm010101455
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
469.63
ų
晶胞参数 a
9.7564
Å
晶胞参数 b
9.7564
Å
晶胞参数 c
12.2754
Å
α 角
50.62
°
β 角
50.62
°
γ 角
32.37
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3Tl4Pb7
Sr
3.00 · 21.4%
Tl
4.00 · 28.6%
Pb
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0703
eV/atom
形成能
-0.2183
eV/atom
校正后总能量
-43.5486
eV
原始总能量
-43.5486
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0153
eV
费米能级态密度
4.9618
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

SrTl5 Sr2TlPb5 Tl

计算时间

2024-05-15 18:31:31.095400

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: agm010101455).

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 agm010101455
data_agm010101455
_cell_length_a     9.75640
_cell_length_b     9.75640
_cell_length_c     12.27543
_cell_angle_alpha  50.62105
_cell_angle_beta   50.62105
_cell_angle_gamma  32.36996
_cell_volume       469.62845
_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 0.29172 0.29172 0.20945 1.00000
  Sr2 Sr 0.70828 0.70828 0.79055 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.64056 0.64056 0.23269 1.00000
  Tl2 Tl 0.35944 0.35944 0.76731 1.00000
  Tl3 Tl 0.85396 0.85396 0.37049 1.00000
  Tl4 Tl 0.14604 0.14604 0.62951 1.00000
  Pb1 Pb 0.36096 0.36096 0.51149 1.00000
  Pb2 Pb 0.49866 0.49866 0.83601 1.00000
  Pb3 Pb 0.85573 0.85573 0.92045 1.00000
  Pb4 Pb 0.63904 0.63904 0.48851 1.00000
  Pb5 Pb 0.14427 0.14427 0.07955 1.00000
  Pb6 Pb 0.00000 0.00000 0.00000 1.00000
  Pb7 Pb 0.50134 0.50134 0.16399 1.00000
获取直接链接