Sm4Pb2I3

Alexandria ALEX

Alex-ID: agm005694413 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Sm4Pb2I3

Alex-ID

agm005694413

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

332.66

Å³

晶胞参数 a

4.5345

晶胞参数 b

4.5345

晶胞参数 c

18.6815

α 角

90.03

β 角

89.97

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Sm4Pb2I3

4.00 · 44.4%

2.00 · 22.2%

3.00 · 33.3%

能量与稳定性

凸包上方能量

0.0539

eV/atom

形成能

-0.8991

eV/atom

校正后总能量

-39.0527

原始总能量

-39.0527

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.5097

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4_352_spg164

分解产物

Sm2PbI2 Sm5Pb3 SmI2

计算时间

2023-06-27 04:50:16.147733

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: agm005694413).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005694413
data_agm005694413
_cell_length_a     4.53448
_cell_length_b     4.53448
_cell_length_c     18.68151
_cell_angle_alpha  90.03292
_cell_angle_beta   89.96711
_cell_angle_gamma  119.99967
_cell_volume       332.65890
_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
  Sm1 Sm 0.33352 0.66648 0.89026 1.00000
  Sm2 Sm 0.99953 0.00047 0.29218 1.00000
  Sm3 Sm 0.00047 0.99953 0.70782 1.00000
  Sm4 Sm 0.66648 0.33352 0.10974 1.00000
  Pb1 Pb 0.66699 0.33301 0.80134 1.00000
  Pb2 Pb 0.33301 0.66699 0.19866 1.00000
  I1 I 0.66604 0.33396 0.39494 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33396 0.66604 0.60506 1.00000

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