CePbS14

Alexandria ALEX

Alex-ID: agm013174337 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CePbS14

Alex-ID

agm013174337

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

861.77

Å³

晶胞参数 a

7.8005

晶胞参数 b

8.2539

晶胞参数 c

15.3673

α 角

98.22

β 角

90.12

γ 角

118.02

组成

元素组成（原子分数）

组成信息

化学式

CePbS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.0860

eV/atom

形成能

-0.8490

eV/atom

校正后总能量

-162.0194

原始总能量

-143.4426

电子结构

间接带隙

0.1863

直接带隙

0.2132

费米能级态密度

7.1202

总磁矩

0.1771

μB

其他信息

原型 ID

ABC14_118_spg15

分解产物

PbS13 CeS3 PbS

计算时间

2025-02-28 20:54:43.674296

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: agm013174337).

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

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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 agm013174337
data_agm013174337
_cell_length_a     7.80046
_cell_length_b     8.25390
_cell_length_c     15.36732
_cell_angle_alpha  98.21903
_cell_angle_beta   90.11613
_cell_angle_gamma  118.01731
_cell_volume       861.77366
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.60977 0.99965 0.74992 1.00000
  Pb2 Pb 0.39023 0.00035 0.25008 1.00000
  S1 S 0.05868 0.12842 0.28887 1.00000
  S2 S 0.94132 0.87158 0.71113 1.00000
  S3 S 0.06940 0.12891 0.78877 1.00000
  S4 S 0.93060 0.87109 0.21123 1.00000
  S5 S 0.53093 0.27472 0.84939 1.00000
  S6 S 0.46907 0.72528 0.15061 1.00000
  S7 S 0.74340 0.27474 0.34983 1.00000
  S8 S 0.25660 0.72526 0.65017 1.00000
  S9 S 0.25319 0.11376 0.88422 1.00000
  S10 S 0.74681 0.88624 0.11578 1.00000
  S11 S 0.86082 0.11311 0.38448 1.00000
  S12 S 0.13918 0.88689 0.61552 1.00000
  S13 S 0.77520 0.41871 0.09403 1.00000
  S14 S 0.61676 0.73016 0.49244 1.00000
  S15 S 0.64534 0.41960 0.59420 1.00000
  S16 S 0.11171 0.73040 0.99263 1.00000
  S17 S 0.22480 0.58129 0.90597 1.00000
  S18 S 0.38324 0.26984 0.50756 1.00000
  S19 S 0.35466 0.58040 0.40580 1.00000
  S20 S 0.88829 0.26960 0.00737 1.00000
  S21 S 0.75814 0.24399 0.60661 1.00000
  S22 S 0.87570 0.70010 0.92324 1.00000
  S23 S 0.48775 0.24298 0.10601 1.00000
  S24 S 0.82234 0.69986 0.42327 1.00000
  S25 S 0.24186 0.75601 0.39339 1.00000
  S26 S 0.12430 0.29990 0.07676 1.00000
  S27 S 0.51225 0.75702 0.89399 1.00000
  S28 S 0.17766 0.30014 0.57673 1.00000

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