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Ce8Th5

Alexandria ALEX

Alex-ID: agm032017366 · 空间群: I4/m (#87)

基础信息

化学式
Ce8Th5
Alex-ID
agm032017366
元素数
2
位点数
13
空间群
I4/m (#87)
晶系
tetragonal
体积
375.18
ų
晶胞参数 a
9.1135
Å
晶胞参数 b
9.1135
Å
晶胞参数 c
9.1135
Å
α 角
94.08
°
β 角
94.08
°
γ 角
149.05
°

组成

元素组成(原子分数)
组成信息
化学式
Ce8Th5
Ce
8.00 · 61.5%
Th
5.00 · 38.5%

能量与稳定性

凸包上方能量
0.0360
eV/atom
形成能
0.0208
eV/atom
校正后总能量
-84.3122
eV
原始总能量
-84.3122
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
26.4722
总磁矩
0.0000
μB

其他信息

原型 ID

A5B8_232_spg87

分解产物

Ce3Th CeTh3

计算时间

2025-01-02 06:59:52

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: agm032017366).

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 agm032017366
data_agm032017366
_cell_length_a     9.11348
_cell_length_b     9.11348
_cell_length_c     9.11348
_cell_angle_alpha  94.08271
_cell_angle_beta   94.08271
_cell_angle_gamma  149.04895
_cell_volume       375.17702
_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 0.38601 0.92551 0.31152 1.00000
  Ce2 Ce 0.92551 0.61399 0.53950 1.00000
  Ce3 Ce 0.61399 0.07449 0.68848 1.00000
  Ce4 Ce 0.07449 0.38601 0.46050 1.00000
  Ce5 Ce 0.15526 0.76733 0.92259 1.00000
  Ce6 Ce 0.84474 0.23267 0.07741 1.00000
  Ce7 Ce 0.76733 0.84474 0.61208 1.00000
  Ce8 Ce 0.23267 0.15526 0.38792 1.00000
  Th1 Th 0.53760 0.69534 0.23294 1.00000
  Th2 Th 0.46240 0.30466 0.76706 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.30466 0.53760 0.84226 1.00000
  Th5 Th 0.69534 0.46240 0.15774 1.00000
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