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Ce4TaSi3

Alexandria ALEX

Alex-ID: agm017254443 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Ce4TaSi3
Alex-ID
agm017254443
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
353.41
ų
晶胞参数 a
8.4468
Å
晶胞参数 b
8.4468
Å
晶胞参数 c
8.4468
Å
α 角
96.20
°
β 角
96.20
°
γ 角
141.62
°

组成

元素组成（原子分数）
组成信息
化学式
Ce4TaSi3
Ce
8.00 · 50.0%
Ta
2.00 · 12.5%
Si
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5772
eV/atom
校正后总能量
-112.9500
eV
原始总能量
-112.9500
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
33.8783
总磁矩
5.1434
μB

其他信息

原型 ID

AB3C4_766_spg1

分解产物

Ce4TaSi3

计算时间

2024-12-04 12:36:08

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: agm017254443).

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 agm017254443
data_agm017254443
_cell_length_a     8.44682
_cell_length_b     8.44682
_cell_length_c     8.44682
_cell_angle_alpha  96.20355
_cell_angle_beta   96.20355
_cell_angle_gamma  141.61705
_cell_volume       353.41049
_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 0.40570 0.27148 0.67718 1.00000
  Ce2 Ce 0.59430 0.72852 0.32282 1.00000
  Ce3 Ce 0.72852 0.40570 0.13422 1.00000
  Ce4 Ce 0.09430 0.77148 0.86578 1.00000
  Ce5 Ce 0.27148 0.59430 0.86578 1.00000
  Ce6 Ce 0.90570 0.22852 0.13422 1.00000
  Ce7 Ce 0.77148 0.90570 0.67718 1.00000
  Ce8 Ce 0.22852 0.09430 0.32282 1.00000
  Ta1 Ta 0.25000 0.75000 0.50000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.25000 0.25000 0.00000 1.00000
  Si2 Si 0.75000 0.75000 0.00000 1.00000
  Si3 Si 0.35631 0.85631 0.21261 1.00000
  Si4 Si 0.64369 0.14369 0.78739 1.00000
  Si5 Si 0.14369 0.35631 0.50000 1.00000
  Si6 Si 0.85631 0.64369 0.50000 1.00000
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