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ScZnSe

Alexandria ALEX

Alex-ID: agm002017751 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
ScZnSe
Alex-ID
agm002017751
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
256.19
ų
晶胞参数 a
7.2856
Å
晶胞参数 b
3.7803
Å
晶胞参数 c
10.7592
Å
α 角
90.00
°
β 角
120.17
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ScZnSe
Sc
4.00 · 33.3%
Zn
4.00 · 33.3%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.3403
eV/atom
形成能
-0.7867
eV/atom
校正后总能量
-53.8418
eV
原始总能量
-53.8418
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0475
eV
费米能级态密度
8.2386
总磁矩
0.0131
μB

其他信息

原型 ID

ABC_5120_spg8

分解产物

ScZn6 Sc5Se6

计算时间

2021-11-13 05:31:28.133426

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: agm002017751).

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 agm002017751
data_agm002017751
_cell_length_a     7.28558
_cell_length_b     3.78032
_cell_length_c     10.75915
_cell_angle_alpha  90.00000
_cell_angle_beta   120.16919
_cell_angle_gamma  90.00000
_cell_volume       256.18806
_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
  Sc1 Sc 0.18504 0.00000 0.26155 1.00000
  Sc2 Sc 0.18504 0.50000 0.76155 1.00000
  Sc3 Sc 0.64132 0.00000 0.96874 1.00000
  Sc4 Sc 0.64132 0.50000 0.46874 1.00000
  Zn1 Zn 0.56015 0.00000 0.24000 1.00000
  Zn2 Zn 0.56015 0.50000 0.74000 1.00000
  Zn3 Zn 0.80076 0.00000 0.74942 1.00000
  Zn4 Zn 0.80076 0.50000 0.24942 1.00000
  Se1 Se 0.94305 0.00000 0.57158 1.00000
  Se2 Se 0.94305 0.50000 0.07158 1.00000
  Se3 Se 0.26509 0.00000 0.96152 1.00000
  Se4 Se 0.26509 0.50000 0.46152 1.00000
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