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Ce5LuS6

Alexandria ALEX

Alex-ID: agm078367126 · 空间群: C2/m (#12)

基础信息

化学式
Ce5LuS6
Alex-ID
agm078367126
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
268.23
ų
晶胞参数 a
6.9017
Å
晶胞参数 b
6.9017
Å
晶胞参数 c
6.8979
Å
α 角
80.39
°
β 角
99.61
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce5LuS6
Ce
5.00 · 41.7%
Lu
1.00 · 8.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0057
eV/atom
形成能
-2.3495
eV/atom
校正后总能量
-87.1495
eV
原始总能量
-83.1688
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
22.6990
总磁矩
2.6344
μB

其他信息

原型 ID

AB5C6_49_spg12

分解产物

CeLuS2 CeS

计算时间

2025-01-10 08:38:12

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: agm078367126).

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 agm078367126
data_agm078367126
_cell_length_a     6.90172
_cell_length_b     6.90172
_cell_length_c     6.89788
_cell_angle_alpha  80.38635
_cell_angle_beta   99.61365
_cell_angle_gamma  60.00487
_cell_volume       268.22540
_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 0.83012 0.83012 0.00000 1.00000
  Ce2 Ce 0.16988 0.16988 0.00000 1.00000
  Ce3 Ce 0.66617 0.66617 0.50000 1.00000
  Ce4 Ce 0.33383 0.33383 0.50000 1.00000
  Ce5 Ce 0.50000 0.50000 0.00000 1.00000
  Lu1 Lu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.59709 0.08013 0.25856 1.00000
  S2 S 0.40291 0.91987 0.74144 1.00000
  S3 S 0.08013 0.59709 0.74144 1.00000
  S4 S 0.91987 0.40291 0.25856 1.00000
  S5 S 0.75962 0.24038 0.74551 1.00000
  S6 S 0.24038 0.75962 0.25449 1.00000
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