导航

HEAS Data Platform · 材料科学计算数据库

Ce3Sb3As

Alexandria ALEX

Alex-ID: agm003545446 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce3Sb3As
Alex-ID
agm003545446
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
454.75
ų
晶胞参数 a
8.0281
Å
晶胞参数 b
8.0281
Å
晶胞参数 c
7.9924
Å
α 角
91.78
°
β 角
91.78
°
γ 角
117.82
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3Sb3As
Ce
6.00 · 42.9%
Sb
6.00 · 42.9%
As
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.2780
eV/atom
形成能
-0.7702
eV/atom
校正后总能量
-80.4192
eV
原始总能量
-80.4192
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
36.2361
总磁矩
4.1726
μB

其他信息

原型 ID

AB3C3_60_spg12

分解产物

Ce3Sb4 CeSb2 CeAs

计算时间

2022-03-23 10:34:53.655759

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: agm003545446).

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 agm003545446
data_agm003545446
_cell_length_a     8.02813
_cell_length_b     8.02813
_cell_length_c     7.99240
_cell_angle_alpha  91.77809
_cell_angle_beta   91.77809
_cell_angle_gamma  117.82070
_cell_volume       454.75306
_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 0.90638 0.90638 0.21394 1.00000
  Ce2 Ce 0.88708 0.51165 0.73499 1.00000
  Ce3 Ce 0.51165 0.88708 0.73499 1.00000
  Ce4 Ce 0.11292 0.48835 0.26501 1.00000
  Ce5 Ce 0.48835 0.11292 0.26501 1.00000
  Ce6 Ce 0.09362 0.09362 0.78606 1.00000
  Sb1 Sb 0.54612 0.54612 0.33168 1.00000
  Sb2 Sb 0.16085 0.83915 0.50000 1.00000
  Sb3 Sb 0.83915 0.16085 0.50000 1.00000
  Sb4 Sb 0.20262 0.79738 0.00000 1.00000
  Sb5 Sb 0.79738 0.20262 0.00000 1.00000
  Sb6 Sb 0.45388 0.45388 0.66832 1.00000
  As1 As 0.74673 0.74673 0.87986 1.00000
  As2 As 0.25327 0.25327 0.12014 1.00000
获取直接链接