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Ce7Th4

Alexandria ALEX

Alex-ID: agm030266340 · 空间群: P-1 (#2)

基础信息

化学式
Ce7Th4
Alex-ID
agm030266340
元素数
2
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
315.82
ų
晶胞参数 a
5.9471
Å
晶胞参数 b
7.6768
Å
晶胞参数 c
7.6942
Å
α 角
107.31
°
β 角
105.01
°
γ 角
97.35
°

组成

元素组成(原子分数)
组成信息
化学式
Ce7Th4
Ce
7.00 · 63.6%
Th
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0331
eV/atom
形成能
0.0187
eV/atom
校正后总能量
-71.0208
eV
原始总能量
-71.0208
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0075
eV
费米能级态密度
23.5802
总磁矩
0.0001
μB

其他信息

原型 ID

A4B7_290_spg44

分解产物

Ce3Th CeTh3

计算时间

2024-12-05 00:53:44

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: agm030266340).

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 agm030266340
data_agm030266340
_cell_length_a     5.94714
_cell_length_b     7.67684
_cell_length_c     7.69421
_cell_angle_alpha  107.30904
_cell_angle_beta   105.01136
_cell_angle_gamma  97.35490
_cell_volume       315.81562
_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 0.13667 0.72715 0.04720 1.00000
  Ce2 Ce 0.86333 0.27285 0.95280 1.00000
  Ce3 Ce 0.59054 0.81860 0.86339 1.00000
  Ce4 Ce 0.40946 0.18140 0.13661 1.00000
  Ce5 Ce 0.50000 0.00000 0.50000 1.00000
  Ce6 Ce 0.77165 0.45375 0.59213 1.00000
  Ce7 Ce 0.22835 0.54625 0.40787 1.00000
  Th1 Th 0.68227 0.63489 0.22781 1.00000
  Th2 Th 0.31773 0.36511 0.77219 1.00000
  Th3 Th 0.95371 0.09224 0.31599 1.00000
  Th4 Th 0.04629 0.90776 0.68401 1.00000
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