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InPbClO2

Alexandria ALEX

Alex-ID: agm005014437 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
InPbClO2
Alex-ID
agm005014437
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
232.30
ų
晶胞参数 a
4.1344
Å
晶胞参数 b
6.9595
Å
晶胞参数 c
8.0880
Å
α 角
93.47
°
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
InPbClO2
In
2.00 · 20.0%
Pb
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0711
eV/atom
形成能
-1.7158
eV/atom
校正后总能量
-52.4546
eV
原始总能量
-49.6455
eV

电子结构

间接带隙
2.2867
eV
直接带隙
2.3625
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1655_spg11

分解产物

Pb2Cl2O In2O3

计算时间

2022-07-04 21:04:44.317085

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: agm005014437).

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 agm005014437
data_agm005014437
_cell_length_a     4.13444
_cell_length_b     6.95946
_cell_length_c     8.08804
_cell_angle_alpha  93.46554
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.29546
_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
  In1 In 0.25000 0.90269 0.85917 1.00000
  In2 In 0.75000 0.09731 0.14083 1.00000
  Pb1 Pb 0.75000 0.19467 0.61651 1.00000
  Pb2 Pb 0.25000 0.80533 0.38349 1.00000
  Cl1 Cl 0.75000 0.44072 0.21463 1.00000
  Cl2 Cl 0.25000 0.55928 0.78537 1.00000
  O1 O 0.75000 0.01565 0.87962 1.00000
  O2 O 0.25000 0.98435 0.12038 1.00000
  O3 O 0.25000 0.02171 0.62511 1.00000
  O4 O 0.75000 0.97829 0.37489 1.00000
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