导航

HEAS Data Platform · 材料科学计算数据库

Co(PbI3)2

Alexandria ALEX

Alex-ID: agm005789321 · 空间群: C2/m (#12)

基础信息

化学式
Co(PbI3)2
Alex-ID
agm005789321
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
397.25
ų
晶胞参数 a
4.4549
Å
晶胞参数 b
8.2921
Å
晶胞参数 c
11.5501
Å
α 角
77.62
°
β 角
78.88
°
γ 角
74.42
°

组成

元素组成(原子分数)
组成信息
化学式
Co(PbI3)2
Co
1.00 · 11.1%
Pb
2.00 · 22.2%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1153
eV/atom
形成能
-0.3451
eV/atom
校正后总能量
-26.9472
eV
原始总能量
-26.9472
eV

电子结构

间接带隙
0.0792
eV
直接带隙
0.1301
eV
费米能级态密度
5.0253
总磁矩
0.9633
μB

其他信息

原型 ID

AB2C6_1518_spg12

分解产物

PbI2 Co CoI3

计算时间

2023-07-06 22:24:50.564169

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: agm005789321).

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 agm005789321
data_agm005789321
_cell_length_a     4.45488
_cell_length_b     8.29206
_cell_length_c     11.55005
_cell_angle_alpha  77.61750
_cell_angle_beta   78.88081
_cell_angle_gamma  74.41767
_cell_volume       397.24893
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.31301 0.06773 0.30624 1.00000
  Pb2 Pb 0.68699 0.93227 0.69376 1.00000
  I1 I 0.81950 0.26850 0.09249 1.00000
  I2 I 0.18050 0.73150 0.90751 1.00000
  I3 I 0.35040 0.76398 0.53522 1.00000
  I4 I 0.98829 0.81531 0.20812 1.00000
  I5 I 0.01171 0.18469 0.79188 1.00000
  I6 I 0.64960 0.23602 0.46478 1.00000
获取直接链接