Y2Sn3(PbS4)3

Alexandria ALEX

Alex-ID: agm005266136 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式

Y2Sn3(PbS4)3

Alex-ID

agm005266136

元素数

位点数

空间群

Pmc2_1 (#26)

晶系

orthorhombic

体积

942.22

Å³

晶胞参数 a

3.9404

晶胞参数 b

11.6663

晶胞参数 c

20.4964

α 角

90.00

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

Y2Sn3(PbS4)3

4.00 · 10.0%

6.00 · 15.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0118

eV/atom

形成能

-1.2420

eV/atom

校正后总能量

-220.8574

原始总能量

-204.9343

电子结构

间接带隙

0.7028

直接带隙

0.7028

费米能级态密度

-0.2166

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C3D12_44_spg26

分解产物

SnS2 Y2S3 PbS

计算时间

2024-10-08 20:57:40

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: agm005266136).

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 agm005266136
data_agm005266136
_cell_length_a     3.94037
_cell_length_b     11.66634
_cell_length_c     20.49645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       942.21533
_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 0.00000 0.55204 0.41161 1.00000
  Y2 Y 0.00000 0.05204 0.58839 1.00000
  Y3 Y 0.00000 0.86530 0.10704 1.00000
  Y4 Y 0.00000 0.36530 0.89296 1.00000
  Sn1 Sn 0.50000 0.69246 0.24999 1.00000
  Sn2 Sn 0.50000 0.19246 0.75001 1.00000
  Sn3 Sn 0.50000 0.17270 0.09041 1.00000
  Sn4 Sn 0.50000 0.67270 0.90959 1.00000
  Sn5 Sn 0.50000 0.20306 0.42929 1.00000
  Sn6 Sn 0.50000 0.70306 0.57071 1.00000
  Pb1 Pb 0.00000 0.92569 0.37776 1.00000
  Pb2 Pb 0.00000 0.42569 0.62224 1.00000
  Pb3 Pb 0.00000 0.29187 0.26228 1.00000
  Pb4 Pb 0.00000 0.79187 0.73772 1.00000
  Pb5 Pb 0.00000 0.48298 0.08304 1.00000
  Pb6 Pb 0.00000 0.98298 0.91696 1.00000
  S1 S 0.00000 0.25649 0.01864 1.00000
  S2 S 0.00000 0.75649 0.98136 1.00000
  S3 S 0.00000 0.09106 0.15994 1.00000
  S4 S 0.00000 0.59106 0.84006 1.00000
  S5 S 0.00000 0.84378 0.24356 1.00000
  S6 S 0.00000 0.34378 0.75644 1.00000
  S7 S 0.00000 0.54804 0.26349 1.00000
  S8 S 0.00000 0.04804 0.73651 1.00000
  S9 S 0.00000 0.25620 0.49677 1.00000
  S10 S 0.00000 0.75620 0.50323 1.00000
  S11 S 0.50000 0.97844 0.03276 1.00000
  S12 S 0.50000 0.47844 0.96724 1.00000
  S13 S 0.50000 0.69978 0.12543 1.00000
  S14 S 0.50000 0.19978 0.87457 1.00000
  S15 S 0.50000 0.35479 0.15896 1.00000
  S16 S 0.50000 0.85479 0.84104 1.00000
  S17 S 0.50000 0.09791 0.32542 1.00000
  S18 S 0.50000 0.59791 0.67458 1.00000
  S19 S 0.50000 0.39035 0.36324 1.00000
  S20 S 0.50000 0.89035 0.63676 1.00000
  S21 S 0.50000 0.71525 0.37327 1.00000
  S22 S 0.50000 0.21525 0.62673 1.00000
  S23 S 0.50000 0.01252 0.49142 1.00000
  S24 S 0.50000 0.51252 0.50858 1.00000

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