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CeCu2S3

Alexandria ALEX

Alex-ID: agm013001663 · 空间群: C2/m (#12)

基础信息

化学式
CeCu2S3
Alex-ID
agm013001663
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
231.29
ų
晶胞参数 a
3.9721
Å
晶胞参数 b
7.0605
Å
晶胞参数 c
8.8214
Å
α 角
88.47
°
β 角
102.99
°
γ 角
106.23
°

组成

元素组成(原子分数)
组成信息
化学式
CeCu2S3
Ce
2.00 · 16.7%
Cu
4.00 · 33.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0455
eV/atom
形成能
-1.2911
eV/atom
校正后总能量
-68.7654
eV
原始总能量
-64.7846
eV

电子结构

间接带隙
0.1479
eV
直接带隙
0.1868
eV
费米能级态密度
1.8410
总磁矩
0.3005
μB

其他信息

原型 ID

AB2C3_1827_spg15

分解产物

Ce(CuS)4 Ce3Cu2S7

计算时间

2025-04-15 10:14:06

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: agm013001663).

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 agm013001663
data_agm013001663
_cell_length_a     3.97210
_cell_length_b     7.06052
_cell_length_c     8.82140
_cell_angle_alpha  88.46720
_cell_angle_beta   102.98925
_cell_angle_gamma  106.22764
_cell_volume       231.28974
_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 0.66968 0.07338 0.26688 1.00000
  Ce2 Ce 0.33032 0.92662 0.73312 1.00000
  Cu1 Cu 0.77652 0.60775 0.94342 1.00000
  Cu2 Cu 0.22348 0.39225 0.05658 1.00000
  Cu3 Cu 0.92992 0.52444 0.34121 1.00000
  Cu4 Cu 0.07008 0.47556 0.65879 1.00000
  S1 S 0.33979 0.36307 0.32022 1.00000
  S2 S 0.66021 0.63693 0.67978 1.00000
  S3 S 0.60608 0.24503 0.96762 1.00000
  S4 S 0.39392 0.75497 0.03238 1.00000
  S5 S 0.11703 0.84699 0.38641 1.00000
  S6 S 0.88297 0.15301 0.61359 1.00000
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