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BeZnSnO4

Alexandria ALEX

Alex-ID: agm005061981 · 空间群: Imma (#74)

基础信息

化学式
BeZnSnO4
Alex-ID
agm005061981
元素数
4
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
146.45
ų
晶胞参数 a
5.7806
Å
晶胞参数 b
5.9090
Å
晶胞参数 c
5.9090
Å
α 角
62.11
°
β 角
60.72
°
γ 角
60.72
°

组成

元素组成(原子分数)
组成信息
化学式
BeZnSnO4
Be
2.00 · 14.3%
Zn
2.00 · 14.3%
Sn
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2163
eV/atom
形成能
-2.0868
eV/atom
校正后总能量
-86.8948
eV
原始总能量
-81.2764
eV

电子结构

间接带隙
1.5189
eV
直接带隙
1.5189
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_9_spg74

分解产物

SnO2 ZnO BeO

计算时间

2022-07-15 08:30:35.370933

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: agm005061981).

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 agm005061981
data_agm005061981
_cell_length_a     5.78064
_cell_length_b     5.90898
_cell_length_c     5.90898
_cell_angle_alpha  62.10977
_cell_angle_beta   60.71588
_cell_angle_gamma  60.71588
_cell_volume       146.45430
_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
  Be1 Be 0.64053 0.60947 0.10947 1.00000
  Be2 Be 0.35947 0.39053 0.89053 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  O1 O 0.75071 0.73894 0.75963 1.00000
  O2 O 0.24929 0.74037 0.76106 1.00000
  O3 O 0.75071 0.25963 0.23894 1.00000
  O4 O 0.24929 0.26106 0.24037 1.00000
  O5 O 0.25981 0.74416 0.24416 1.00000
  O6 O 0.75187 0.74416 0.24416 1.00000
  O7 O 0.24813 0.25584 0.75584 1.00000
  O8 O 0.74019 0.25584 0.75584 1.00000
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