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Ac2Zn3Si

Alexandria ALEX

Alex-ID: agm017431458 · 空间群: Fmmm (#69)

基础信息

化学式
Ac2Zn3Si
Alex-ID
agm017431458
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
300.35
ų
晶胞参数 a
6.2186
Å
晶胞参数 b
6.2186
Å
晶胞参数 c
8.9866
Å
α 角
68.74
°
β 角
111.26
°
γ 角
92.65
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Zn3Si
Ac
4.00 · 33.3%
Zn
6.00 · 50.0%
Si
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0187
eV/atom
形成能
-0.4120
eV/atom
校正后总能量
-39.8933
eV
原始总能量
-39.8933
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0150
eV
费米能级态密度
10.0767
总磁矩
0.0010
μB

其他信息

原型 ID

AB2C3_132_spg69

分解产物

AcZnSi AcZn2

计算时间

2025-01-03 12:41:01

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: agm017431458).

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 agm017431458
data_agm017431458
_cell_length_a     6.21858
_cell_length_b     6.21858
_cell_length_c     8.98662
_cell_angle_alpha  68.73520
_cell_angle_beta   111.26480
_cell_angle_gamma  92.65208
_cell_volume       300.34976
_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
  Ac1 Ac 0.75018 0.75018 0.00000 1.00000
  Ac2 Ac 0.75609 0.75609 0.50000 1.00000
  Ac3 Ac 0.24982 0.24982 0.00000 1.00000
  Ac4 Ac 0.24391 0.24391 0.50000 1.00000
  Zn1 Zn 0.17127 0.82873 0.33127 1.00000
  Zn2 Zn 0.33998 0.66002 0.66877 1.00000
  Zn3 Zn 0.82873 0.17127 0.66873 1.00000
  Zn4 Zn 0.66002 0.33998 0.33123 1.00000
  Zn5 Zn 0.83054 0.16946 0.16157 1.00000
  Zn6 Zn 0.16946 0.83054 0.83843 1.00000
  Si1 Si 0.33344 0.66656 0.16691 1.00000
  Si2 Si 0.66656 0.33344 0.83309 1.00000
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