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ZrSc5Al2In

Alexandria ALEX

Alex-ID: agm005176850 · 空间群: I4/mcm (#140)

基础信息

化学式
ZrSc5Al2In
Alex-ID
agm005176850
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
400.52
ų
晶胞参数 a
7.7912
Å
晶胞参数 b
7.7912
Å
晶胞参数 c
8.5957
Å
α 角
116.95
°
β 角
116.95
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrSc5Al2In
Zr
2.00 · 11.1%
Sc
10.00 · 55.6%
Al
4.00 · 22.2%
In
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2918
eV/atom
形成能
-0.0698
eV/atom
校正后总能量
-102.1904
eV
原始总能量
-102.1904
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
20.3238
总磁矩
1.7207
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

Sc2In Sc3In Sc2Al Zr4Al3

计算时间

2023-01-06 13:17:34.760595

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: agm005176850).

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 agm005176850
data_agm005176850
_cell_length_a     7.79119
_cell_length_b     7.79119
_cell_length_c     8.59572
_cell_angle_alpha  116.94929
_cell_angle_beta   116.94929
_cell_angle_gamma  90.00000
_cell_volume       400.52248
_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 0.25000 0.75000 0.50000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
  Sc1 Sc 0.92201 0.42201 0.26130 1.00000
  Sc2 Sc 0.66071 0.16071 0.73870 1.00000
  Sc3 Sc 0.07799 0.57799 0.73870 1.00000
  Sc4 Sc 0.16071 0.07799 0.73870 1.00000
  Sc5 Sc 0.57799 0.66071 0.73870 1.00000
  Sc6 Sc 0.83929 0.92201 0.26130 1.00000
  Sc7 Sc 0.42201 0.33929 0.26130 1.00000
  Sc8 Sc 0.33929 0.83929 0.26130 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.10881 0.39119 0.00000 1.00000
  Al2 Al 0.60881 0.10881 1.00000 1.00000
  Al3 Al 0.39119 0.89119 0.00000 1.00000
  Al4 Al 0.89119 0.60881 0.00000 1.00000
  In1 In 0.25000 0.25000 0.50000 1.00000
  In2 In 0.75000 0.75000 0.50000 1.00000
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