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Sc2ZnNi3

Alexandria ALEX

Alex-ID: agm012124271 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Sc2ZnNi3
Alex-ID
agm012124271
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
175.04
ų
晶胞参数 a
6.9148
Å
晶胞参数 b
6.9148
Å
晶胞参数 c
6.1085
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.18
°

组成

元素组成（原子分数）
组成信息
化学式
Sc2ZnNi3
Sc
4.00 · 33.3%
Zn
2.00 · 16.7%
Ni
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0906
eV/atom
形成能
-0.4079
eV/atom
校正后总能量
-67.4812
eV
原始总能量
-67.4812
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0289
eV
费米能级态密度
7.4317
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_229_spg2

分解产物

ScZnNi ScNi2

计算时间

2025-04-14 07:09:13

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: agm012124271).

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 agm012124271
data_agm012124271
_cell_length_a     6.91476
_cell_length_b     6.91476
_cell_length_c     6.10848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17948
_cell_volume       175.04072
_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
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.83322 0.16678 0.00000 1.00000
  Sc4 Sc 0.16678 0.83322 0.00000 1.00000
  Zn1 Zn 0.83888 0.16112 0.50000 1.00000
  Zn2 Zn 0.16112 0.83888 0.50000 1.00000
  Ni1 Ni 0.32713 0.67287 0.27292 1.00000
  Ni2 Ni 0.00000 0.00000 0.74770 1.00000
  Ni3 Ni 0.67287 0.32713 0.72708 1.00000
  Ni4 Ni 0.32713 0.67287 0.72708 1.00000
  Ni5 Ni 0.67287 0.32713 0.27292 1.00000
  Ni6 Ni 0.00000 0.00000 0.25230 1.00000
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