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Ac2Zn(SeO)2

Alexandria ALEX

Alex-ID: agm024375554 · 空间群: C2/m (#12)

基础信息

化学式
Ac2Zn(SeO)2
Alex-ID
agm024375554
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
153.76
ų
晶胞参数 a
6.1774
Å
晶胞参数 b
6.1774
Å
晶胞参数 c
7.4767
Å
α 角
60.75
°
β 角
119.25
°
γ 角
140.93
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Zn(SeO)2
Ac
2.00 · 28.6%
Zn
1.00 · 14.3%
Se
2.00 · 28.6%
O
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1026
eV/atom
形成能
-2.4815
eV/atom
校正后总能量
-43.7634
eV
原始总能量
-42.3588
eV

电子结构

间接带隙
1.9913
eV
直接带隙
2.2679
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_65_spg2

分解产物

Ac2SeO2 ZnSe

计算时间

2025-05-07 17:24:32

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: agm024375554).

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 agm024375554
data_agm024375554
_cell_length_a     6.17736
_cell_length_b     6.17736
_cell_length_c     7.47669
_cell_angle_alpha  60.75205
_cell_angle_beta   119.24795
_cell_angle_gamma  140.93118
_cell_volume       153.76486
_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 0.80550 0.19450 0.75730 1.00000
  Ac2 Ac 0.19450 0.80550 0.24270 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.44525 0.55475 0.18378 1.00000
  Se2 Se 0.55475 0.44525 0.81622 1.00000
  O1 O 0.81119 0.18881 0.42485 1.00000
  O2 O 0.18881 0.81119 0.57515 1.00000
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