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ZrScSi4

Alexandria ALEX

Alex-ID: agm005467097 · 空间群: F-43m (#216)

基础信息

化学式
ZrScSi4
Alex-ID
agm005467097
元素数
3
位点数
6
空间群
F-43m (#216)
晶系
cubic
体积
93.45
ų
晶胞参数 a
5.0937
Å
晶胞参数 b
5.0937
Å
晶胞参数 c
5.0937
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrScSi4
Zr
1.00 · 16.7%
Sc
1.00 · 16.7%
Si
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.3517
eV/atom
形成能
-0.2551
eV/atom
校正后总能量
-38.1026
eV
原始总能量
-38.1026
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
5.5092
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_12_spg216

分解产物

ZrSi2 ScSi Si

计算时间

2023-03-21 22:38:57.765587

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: agm005467097).

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 agm005467097
data_agm005467097
_cell_length_a     5.09374
_cell_length_b     5.09374
_cell_length_c     5.09374
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       93.45337
_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
  Zr1 Zr 0.75000 0.75000 0.75000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.87512 0.37496 0.37496 1.00000
  Si2 Si 0.37496 0.37496 0.87512 1.00000
  Si3 Si 0.37496 0.87512 0.37496 1.00000
  Si4 Si 0.37496 0.37496 0.37496 1.00000
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