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LaPb4S5

Alexandria ALEX

Alex-ID: agm003660109 · 空间群: I4/m (#87)

基础信息

化学式
LaPb4S5
Alex-ID
agm003660109
元素数
3
位点数
10
空间群
I4/m (#87)
晶系
tetragonal
体积
273.85
ų
晶胞参数 a
6.0080
Å
晶胞参数 b
7.3895
Å
晶胞参数 c
7.3895
Å
α 角
80.49
°
β 角
66.01
°
γ 角
66.01
°

组成

元素组成(原子分数)
组成信息
化学式
LaPb4S5
La
1.00 · 10.0%
Pb
4.00 · 40.0%
S
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0739
eV/atom
形成能
-1.1849
eV/atom
校正后总能量
-52.2467
eV
原始总能量
-48.9294
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.6931
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_149_spg79

分解产物

La2S3 PbS Pb

计算时间

2022-04-08 04:24:21.468072

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: agm003660109).

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 agm003660109
data_agm003660109
_cell_length_a     6.00795
_cell_length_b     7.38949
_cell_length_c     7.38949
_cell_angle_alpha  80.48774
_cell_angle_beta   66.01358
_cell_angle_gamma  66.01358
_cell_volume       273.84669
_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
  La1 La 0.00144 0.00000 0.00000 1.00000
  Pb1 Pb 0.39789 0.40525 0.80089 1.00000
  Pb2 Pb 0.80314 0.80089 0.59475 1.00000
  Pb3 Pb 0.19879 0.19911 0.40525 1.00000
  Pb4 Pb 0.60404 0.59475 0.19911 1.00000
  S1 S 0.90018 0.38699 0.81446 1.00000
  S2 S 0.28718 0.81446 0.61301 1.00000
  S3 S 0.71464 0.18554 0.38699 1.00000
  S4 S 0.10164 0.61301 0.18554 1.00000
  S5 S 0.50136 1.00000 1.00000 1.00000
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