导航

HEAS Data Platform · 材料科学计算数据库

Ce2ThAs3

Alexandria ALEX

Alex-ID: agm034362208 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce2ThAs3
Alex-ID
agm034362208
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
321.94
ų
晶胞参数 a
9.4669
Å
晶胞参数 b
9.4669
Å
晶胞参数 c
8.4677
Å
α 角
77.07
°
β 角
77.07
°
γ 角
25.84
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2ThAs3
Ce
4.00 · 33.3%
Th
2.00 · 16.7%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0015
eV/atom
形成能
-1.4297
eV/atom
校正后总能量
-83.6344
eV
原始总能量
-83.6344
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
22.9191
总磁矩
2.9690
μB

其他信息

原型 ID

AB2C3_367_spg8

分解产物

Ce2ThAs3

计算时间

2024-11-03 08:52:14.696563

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: agm034362208).

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 agm034362208
data_agm034362208
_cell_length_a     9.46694
_cell_length_b     9.46694
_cell_length_c     8.46771
_cell_angle_alpha  77.06925
_cell_angle_beta   77.06925
_cell_angle_gamma  25.84030
_cell_volume       321.94228
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.83363 0.83363 0.83377 1.00000
  Ce3 Ce 0.16637 0.16637 0.16623 1.00000
  Ce4 Ce 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.83370 0.83370 0.33293 1.00000
  Th2 Th 0.16630 0.16630 0.66707 1.00000
  As1 As 0.33334 0.33334 0.08217 1.00000
  As2 As 0.66615 0.66615 0.41513 1.00000
  As3 As 0.66666 0.66666 0.91783 1.00000
  As4 As 0.99964 0.99964 0.75031 1.00000
  As5 As 0.00036 0.00036 0.24969 1.00000
  As6 As 0.33385 0.33385 0.58487 1.00000
获取直接链接