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Ce(ThC)5

Alexandria ALEX

Alex-ID: agm003673771 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce(ThC)5
Alex-ID
agm003673771
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
223.31
ų
晶胞参数 a
5.3356
Å
晶胞参数 b
6.4876
Å
晶胞参数 c
7.4667
Å
α 角
106.89
°
β 角
90.00
°
γ 角
114.28
°

组成

元素组成（原子分数）
组成信息
化学式
Ce(ThC)5
Ce
1.00 · 9.1%
Th
5.00 · 45.5%
C
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0401
eV/atom
形成能
-0.2301
eV/atom
校正后总能量
-91.6962
eV
原始总能量
-91.6962
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
8.6476
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C5_0_spg12

分解产物

Ce2ThC2 Th6C5 Ce2C3

计算时间

2022-04-09 10:25:54.935706

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: agm003673771).

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 agm003673771
data_agm003673771
_cell_length_a     5.33558
_cell_length_b     6.48760
_cell_length_c     7.46669
_cell_angle_alpha  106.88646
_cell_angle_beta   90.00000
_cell_angle_gamma  114.28112
_cell_volume       223.31422
_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 0.00000 0.00000 1.00000
  Th1 Th 0.66735 0.33470 0.32915 1.00000
  Th2 Th 0.67018 0.34035 0.84063 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.32982 0.65965 0.15937 1.00000
  Th5 Th 0.33265 0.66530 0.67085 1.00000
  C1 C 0.82580 0.65160 0.16599 1.00000
  C2 C 0.83811 0.67622 0.66722 1.00000
  C3 C 0.50000 0.00000 0.00000 1.00000
  C4 C 0.16189 0.32378 0.33278 1.00000
  C5 C 0.17420 0.34840 0.83401 1.00000
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