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Y4PbS2

Alexandria ALEX

Alex-ID: agm006075673 · 空间群: Cmcm (#63)

基础信息

化学式
Y4PbS2
Alex-ID
agm006075673
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
356.07
ų
晶胞参数 a
4.0184
Å
晶胞参数 b
6.8787
Å
晶胞参数 c
13.4692
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.98
°

组成

元素组成(原子分数)
组成信息
化学式
Y4PbS2
Y
8.00 · 57.1%
Pb
2.00 · 14.3%
S
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0258
eV/atom
形成能
-1.5469
eV/atom
校正后总能量
-97.2880
eV
原始总能量
-94.6342
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
11.7169
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_20_spg63

分解产物

Y10Pb6S Y6S5 Y4S3

计算时间

2023-10-16 04:53:57

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: agm006075673).

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 agm006075673
data_agm006075673
_cell_length_a     4.01836
_cell_length_b     6.87869
_cell_length_c     13.46920
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.98296
_cell_volume       356.06684
_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
  Y1 Y 0.76355 0.52711 0.11496 1.00000
  Y2 Y 0.76355 0.52711 0.38504 1.00000
  Y3 Y 0.23645 0.47289 0.88504 1.00000
  Y4 Y 0.23645 0.47289 0.61496 1.00000
  Y5 Y 0.92732 0.85465 0.75000 1.00000
  Y6 Y 0.07268 0.14535 0.25000 1.00000
  Y7 Y 0.50000 0.00000 0.00000 1.00000
  Y8 Y 0.50000 0.00000 0.50000 1.00000
  Pb1 Pb 0.60739 0.21478 0.75000 1.00000
  Pb2 Pb 0.39261 0.78522 0.25000 1.00000
  S1 S 0.13317 0.26634 0.44193 1.00000
  S2 S 0.86683 0.73366 0.94193 1.00000
  S3 S 0.13317 0.26634 0.05807 1.00000
  S4 S 0.86683 0.73366 0.55807 1.00000
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