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BaSnPbCl6

Alexandria ALEX

Alex-ID: agm005102415 · 空间群: P4_2nm (#102)

基础信息

化学式
BaSnPbCl6
Alex-ID
agm005102415
元素数
4
位点数
18
空间群
P4_2nm (#102)
晶系
tetragonal
体积
645.40
ų
晶胞参数 a
6.8847
Å
晶胞参数 b
6.8847
Å
晶胞参数 c
13.6165
Å
α 角
90.00
°
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
BaSnPbCl6
Ba
2.00 · 11.1%
Sn
2.00 · 11.1%
Pb
2.00 · 11.1%
Cl
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0367
eV/atom
形成能
-1.9365
eV/atom
校正后总能量
-69.1715
eV
原始总能量
-69.1715
eV

电子结构

间接带隙
3.1390
eV
直接带隙
3.1791
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_13_spg102

分解产物

SnCl2 BaCl2 PbCl2

计算时间

2022-08-06 14:20:51.469029

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: agm005102415).

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 agm005102415
data_agm005102415
_cell_length_a     6.88466
_cell_length_b     6.88466
_cell_length_c     13.61650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00050
_cell_volume       645.40195
_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
  Ba1 Ba 0.50000 0.50000 0.49996 1.00000
  Ba2 Ba 0.00000 0.00000 0.99996 1.00000
  Sn1 Sn 0.50000 0.50000 0.83241 1.00000
  Sn2 Sn 0.00000 0.00000 0.33241 1.00000
  Pb1 Pb 0.50000 0.50000 0.16814 1.00000
  Pb2 Pb 0.00000 0.00000 0.66814 1.00000
  Cl1 Cl 0.18479 0.81521 0.49751 1.00000
  Cl2 Cl 0.81521 0.18479 0.49751 1.00000
  Cl3 Cl 0.31520 0.31520 0.99751 1.00000
  Cl4 Cl 0.68480 0.68480 0.99751 1.00000
  Cl5 Cl 0.19936 0.80064 0.17741 1.00000
  Cl6 Cl 0.80064 0.19936 0.17741 1.00000
  Cl7 Cl 0.30064 0.30064 0.67741 1.00000
  Cl8 Cl 0.69936 0.69936 0.67741 1.00000
  Cl9 Cl 0.79593 0.20407 0.82482 1.00000
  Cl10 Cl 0.20407 0.79593 0.82482 1.00000
  Cl11 Cl 0.70407 0.70407 0.32482 1.00000
  Cl12 Cl 0.29593 0.29593 0.32482 1.00000
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