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Zn3Sn3Se9NO4

Alexandria ALEX

Alex-ID: agm005286769 · 空间群: P1 (#1)

基础信息

化学式
Zn3Sn3Se9NO4
Alex-ID
agm005286769
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
489.95
ų
晶胞参数 a
7.8290
Å
晶胞参数 b
7.8240
Å
晶胞参数 c
10.1314
Å
α 角
125.31
°
β 角
102.77
°
γ 角
88.45
°

组成

元素组成(原子分数)
组成信息
化学式
Zn3Sn3Se9NO4
Zn
3.00 · 15.0%
Sn
3.00 · 15.0%
Se
9.00 · 45.0%
N
1.00 · 5.0%
O
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.4283
eV/atom
形成能
-0.4871
eV/atom
校正后总能量
-84.7868
eV
原始总能量
-81.9776
eV

电子结构

间接带隙
0.2497
eV
直接带隙
0.3529
eV
费米能级态密度
1.0020
总磁矩
1.0248
μB

其他信息

原型 ID

AB3C3D4E9_2_spg1

分解产物

SnSe2 Sn(SeN)2 ZnSe SnO2 Se

计算时间

2023-05-08 17:18:17.494578

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: agm005286769).

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 agm005286769
data_agm005286769
_cell_length_a     7.82898
_cell_length_b     7.82401
_cell_length_c     10.13145
_cell_angle_alpha  125.30595
_cell_angle_beta   102.77444
_cell_angle_gamma  88.44565
_cell_volume       489.94855
_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
  Zn1 Zn 0.43935 0.91546 0.43519 1.00000
  Zn2 Zn 0.93018 0.79752 0.00642 1.00000
  Zn3 Zn 0.09026 0.18616 0.45517 1.00000
  Sn1 Sn 0.63349 0.59740 0.55630 1.00000
  Sn2 Sn 0.17099 0.20734 0.06653 1.00000
  Sn3 Sn 0.77053 0.65333 0.30746 1.00000
  Se1 Se 0.03115 0.79419 0.25412 1.00000
  Se2 Se 0.45169 0.20197 0.31142 1.00000
  Se3 Se 0.67031 0.52923 0.79845 1.00000
  Se4 Se 0.20285 0.77036 0.89688 1.00000
  Se5 Se 0.00984 0.68938 0.63148 1.00000
  Se6 Se 0.45291 0.90786 0.67265 1.00000
  Se7 Se 0.72999 0.22063 0.09530 1.00000
  Se8 Se 0.85019 0.21798 0.70313 1.00000
  Se9 Se 0.45709 0.63390 0.15341 1.00000
  N1 N 0.92814 0.09658 0.08519 1.00000
  O1 O 0.34791 0.16225 0.43904 1.00000
  O2 O 0.72458 0.03787 0.50325 1.00000
  O3 O 0.06251 0.44886 0.47247 1.00000
  O4 O 0.04017 0.27577 0.67378 1.00000
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