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AcZnSbO

Alexandria ALEX

Alex-ID: agm019801894 · 空间群: R-3m (#166)

基础信息

化学式
AcZnSbO
Alex-ID
agm019801894
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
191.72
ų
晶胞参数 a
11.8233
Å
晶胞参数 b
11.8233
Å
晶胞参数 c
11.8233
Å
α 角
21.34
°
β 角
21.34
°
γ 角
21.34
°

组成

元素组成(原子分数)
组成信息
化学式
AcZnSbO
Ac
2.00 · 25.0%
Zn
2.00 · 25.0%
Sb
2.00 · 25.0%
O
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0792
eV/atom
形成能
-1.8366
eV/atom
校正后总能量
-43.6269
eV
原始总能量
-42.2224
eV

电子结构

间接带隙
0.2470
eV
直接带隙
0.3010
eV
费米能级态密度
0.4366
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_61_spg166

分解产物

AcZnSbO

计算时间

2024-09-21 17:46:36.043175

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: agm019801894).

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 agm019801894
data_agm019801894
_cell_length_a     11.82328
_cell_length_b     11.82328
_cell_length_c     11.82328
_cell_angle_alpha  21.33911
_cell_angle_beta   21.33911
_cell_angle_gamma  21.33911
_cell_volume       191.71987
_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 0.12214 0.12214 0.12214 1.00000
  Ac2 Ac 0.87786 0.87786 0.87786 1.00000
  Zn1 Zn 0.69551 0.69551 0.69551 1.00000
  Zn2 Zn 0.30449 0.30449 0.30449 1.00000
  Sb1 Sb 0.61366 0.61366 0.61366 1.00000
  Sb2 Sb 0.38634 0.38634 0.38634 1.00000
  O1 O 0.80745 0.80745 0.80745 1.00000
  O2 O 0.19255 0.19255 0.19255 1.00000
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