Ce4Pb2S9

Alexandria ALEX

Alex-ID: agm005643166 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Ce4Pb2S9

Alex-ID

agm005643166

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

851.35

Å³

晶胞参数 a

7.2174

晶胞参数 b

7.2175

晶胞参数 c

18.8713

α 角

90.00

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Ce4Pb2S9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0509

eV/atom

形成能

-1.8940

eV/atom

校正后总能量

-193.4197

原始总能量

-181.4774

电子结构

间接带隙

0.0427

直接带隙

0.0432

费米能级态密度

28.2379

总磁矩

4.1439

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

CeS2 Ce3S5 PbS

计算时间

2023-06-15 19:53:52.740418

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: agm005643166).

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 agm005643166
data_agm005643166
_cell_length_a     7.21742
_cell_length_b     7.21753
_cell_length_c     18.87127
_cell_angle_alpha  90.00038
_cell_angle_beta   90.00100
_cell_angle_gamma  60.00129
_cell_volume       851.35033
_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
  Ce1 Ce 0.33338 0.33334 0.98044 1.00000
  Ce2 Ce 0.33328 0.33334 0.48055 1.00000
  Ce3 Ce 0.66662 0.66666 0.01956 1.00000
  Ce4 Ce 0.33298 0.33334 0.18562 1.00000
  Ce5 Ce 0.66672 0.66666 0.51945 1.00000
  Ce6 Ce 0.66634 0.66663 0.31429 1.00000
  Ce7 Ce 0.33366 0.33337 0.68571 1.00000
  Ce8 Ce 0.66702 0.66666 0.81438 1.00000
  Pb1 Pb 0.99968 0.00006 0.35197 1.00000
  Pb2 Pb 0.99974 0.99994 0.14786 1.00000
  Pb3 Pb 0.00032 0.99994 0.64803 1.00000
  Pb4 Pb 0.00026 0.00006 0.85214 1.00000
  S1 S 0.00051 0.31266 0.75011 1.00000
  S2 S 0.31300 0.68724 0.75009 1.00000
  S3 S 0.68752 0.00015 0.75010 1.00000
  S4 S 0.99949 0.68734 0.24989 1.00000
  S5 S 0.68700 0.31276 0.24991 1.00000
  S6 S 0.31248 0.99985 0.24990 1.00000
  S7 S 0.64533 0.96151 0.41788 1.00000
  S8 S 0.96139 0.39294 0.41791 1.00000
  S9 S 0.39273 0.64568 0.41796 1.00000
  S10 S 0.60689 0.03871 0.08201 1.00000
  S11 S 0.35413 0.60707 0.08200 1.00000
  S12 S 0.03864 0.35405 0.08193 1.00000
  S13 S 0.35467 0.03849 0.58212 1.00000
  S14 S 0.03861 0.60706 0.58209 1.00000
  S15 S 0.60727 0.35432 0.58204 1.00000
  S16 S 0.39311 0.96129 0.91799 1.00000
  S17 S 0.64587 0.39293 0.91800 1.00000
  S18 S 0.96136 0.64595 0.91807 1.00000

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