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CeTh4Sc7

Alexandria ALEX

Alex-ID: agm003668064 · 空间群: C2/m (#12)

基础信息

化学式
CeTh4Sc7
Alex-ID
agm003668064
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
340.34
ų
晶胞参数 a
5.5269
Å
晶胞参数 b
11.1714
Å
晶胞参数 c
6.3274
Å
α 角
85.47
°
β 角
64.10
°
γ 角
75.68
°

组成

元素组成(原子分数)
组成信息
化学式
CeTh4Sc7
Ce
1.00 · 8.3%
Th
4.00 · 33.3%
Sc
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.2800
eV/atom
形成能
0.2703
eV/atom
校正后总能量
-76.7000
eV
原始总能量
-76.7000
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
22.4581
总磁矩
1.0247
μB

其他信息

原型 ID

AB4C7_85_spg12

分解产物

CeTh3 Th Sc

计算时间

2022-04-20 15:16:51.635421

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: agm003668064).

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 agm003668064
data_agm003668064
_cell_length_a     5.52694
_cell_length_b     11.17143
_cell_length_c     6.32743
_cell_angle_alpha  85.47497
_cell_angle_beta   64.10366
_cell_angle_gamma  75.67810
_cell_volume       340.33667
_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 0.62660 0.22799 0.51881 1.00000
  Th2 Th 0.37340 0.77201 0.48119 1.00000
  Th3 Th 0.70468 0.70401 0.88663 1.00000
  Th4 Th 0.29532 0.29599 0.11337 1.00000
  Sc1 Sc 0.79601 0.91669 0.49129 1.00000
  Sc2 Sc 0.20399 0.08331 0.50871 1.00000
  Sc3 Sc 0.03988 0.62732 0.29293 1.00000
  Sc4 Sc 0.96012 0.37268 0.70707 1.00000
  Sc5 Sc 0.35840 0.51309 0.77011 1.00000
  Sc6 Sc 0.50000 0.00000 0.00000 1.00000
  Sc7 Sc 0.64160 0.48691 0.22989 1.00000
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