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Zr2SiSe2

Alexandria ALEX

Alex-ID: agm005276313 · 空间群: P4/mmm (#123)

基础信息

化学式
Zr2SiSe2
Alex-ID
agm005276313
元素数
3
位点数
5
空间群
P4/mmm (#123)
晶系
tetragonal
体积
124.60
ų
晶胞参数 a
2.8916
Å
晶胞参数 b
2.8916
Å
晶胞参数 c
14.9011
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2SiSe2
Zr
2.00 · 40.0%
Si
1.00 · 20.0%
Se
2.00 · 40.0%

能量与稳定性

凸包上方能量
1.4340
eV/atom
形成能
0.2389
eV/atom
校正后总能量
-28.3060
eV
原始总能量
-28.3060
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0074
eV
费米能级态密度
4.9870
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_1056_spg123

分解产物

ZrSiSe Zr3Se4 ZrSi

计算时间

2023-04-20 20:22:17.943077

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: agm005276313).

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 agm005276313
data_agm005276313
_cell_length_a     2.89164
_cell_length_b     2.89164
_cell_length_c     14.90108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.59692
_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
  Zr1 Zr 0.50000 0.50000 0.18111 1.00000
  Zr2 Zr 0.50000 0.50000 0.81889 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.63936 1.00000
  Se2 Se 0.50000 0.50000 0.36064 1.00000
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