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SrTl5Pb

Alexandria ALEX

Alex-ID: agm005752403 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
SrTl5Pb
Alex-ID
agm005752403
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
453.22
ų
晶胞参数 a
6.0032
Å
晶胞参数 b
9.9310
Å
晶胞参数 c
9.0806
Å
α 角
123.15
°
β 角
90.54
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SrTl5Pb
Sr
2.00 · 14.3%
Tl
10.00 · 71.4%
Pb
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0615
eV/atom
形成能
-0.1060
eV/atom
校正后总能量
-35.9418
eV
原始总能量
-35.9418
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
7.1822
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_1376_spg15

分解产物

SrTl5 Sr2TlPb5 Tl

计算时间

2023-07-15 05:30:51.328745

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: agm005752403).

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 agm005752403
data_agm005752403
_cell_length_a     6.00315
_cell_length_b     9.93095
_cell_length_c     9.08059
_cell_angle_alpha  123.14935
_cell_angle_beta   90.53535
_cell_angle_gamma  90.00000
_cell_volume       453.22261
_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 0.75000 0.23061 0.50000 1.00000
  Sr2 Sr 0.25000 0.76939 0.50000 1.00000
  Tl1 Tl 0.50566 0.78452 0.88918 1.00000
  Tl2 Tl 0.28001 0.97106 0.28203 1.00000
  Tl3 Tl 0.00566 0.60465 0.88918 1.00000
  Tl4 Tl 0.75000 0.58864 0.50000 1.00000
  Tl5 Tl 0.21999 0.18903 0.71797 1.00000
  Tl6 Tl 0.78001 0.81097 0.28203 1.00000
  Tl7 Tl 0.25000 0.41136 0.50000 1.00000
  Tl8 Tl 0.99434 0.39535 0.11082 1.00000
  Tl9 Tl 0.71999 0.02894 0.71797 1.00000
  Tl10 Tl 0.49434 0.21548 0.11082 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
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