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Sc2ZnFe3

Alexandria ALEX

Alex-ID: agm034040719 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Sc2ZnFe3
Alex-ID
agm034040719
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
177.26
ų
晶胞参数 a
4.9717
Å
晶胞参数 b
4.9717
Å
晶胞参数 c
8.2805
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2ZnFe3
Sc
4.00 · 33.3%
Zn
2.00 · 16.7%
Fe
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0650
eV/atom
形成能
-0.2289
eV/atom
校正后总能量
-81.4057
eV
原始总能量
-81.4057
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
11.6594
总磁矩
9.0376
μB

其他信息

原型 ID

AB2C3_159_spg194

分解产物

ScZn2 ScFe2

计算时间

2025-04-14 06:57:11

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: agm034040719).

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 agm034040719
data_agm034040719
_cell_length_a     4.97171
_cell_length_b     4.97171
_cell_length_c     8.28053
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       177.25556
_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 0.66667 0.33333 0.43277 1.00000
  Sc2 Sc 0.33333 0.66667 0.56723 1.00000
  Sc3 Sc 0.33333 0.66667 0.93277 1.00000
  Sc4 Sc 0.66667 0.33333 0.06723 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.17240 0.34481 0.25000 1.00000
  Fe2 Fe 0.34481 0.17240 0.75000 1.00000
  Fe3 Fe 0.82760 0.65519 0.75000 1.00000
  Fe4 Fe 0.17240 0.82760 0.25000 1.00000
  Fe5 Fe 0.82760 0.17240 0.75000 1.00000
  Fe6 Fe 0.65519 0.82760 0.25000 1.00000
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