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Zr3CrSe6

Alexandria ALEX

Alex-ID: agm003571994 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Zr3CrSe6
Alex-ID
agm003571994
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
467.78
ų
晶胞参数 a
7.7678
Å
晶胞参数 b
7.7678
Å
晶胞参数 c
7.7678
Å
α 角
87.91
°
β 角
87.91
°
γ 角
87.91
°

组成

元素组成（原子分数）
组成信息
化学式
Zr3CrSe6
Zr
6.00 · 30.0%
Cr
2.00 · 10.0%
Se
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1990
eV/atom
形成能
-0.9996
eV/atom
校正后总能量
-132.4145
eV
原始总能量
-132.4145
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0172
eV
费米能级态密度
10.2272
总磁矩
8.0226
μB

其他信息

原型 ID

AB3C6_286_spg148

分解产物

ZrSe2 Cr

计算时间

2022-03-28 23:56:24.605008

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: agm003571994).

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 agm003571994
data_agm003571994
_cell_length_a     7.76777
_cell_length_b     7.76777
_cell_length_c     7.76777
_cell_angle_alpha  87.90745
_cell_angle_beta   87.90745
_cell_angle_gamma  87.90745
_cell_volume       467.77755
_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 0.41523 0.92984 0.79140 1.00000
  Zr2 Zr 0.92984 0.79140 0.41523 1.00000
  Zr3 Zr 0.20860 0.58477 0.07016 1.00000
  Zr4 Zr 0.79140 0.41523 0.92984 1.00000
  Zr5 Zr 0.07016 0.20860 0.58477 1.00000
  Zr6 Zr 0.58477 0.07016 0.20860 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.30157 0.91139 0.12838 1.00000
  Se2 Se 0.08861 0.87162 0.69843 1.00000
  Se3 Se 0.58887 0.81743 0.46890 1.00000
  Se4 Se 0.87162 0.69843 0.08861 1.00000
  Se5 Se 0.46890 0.58887 0.81743 1.00000
  Se6 Se 0.18257 0.53110 0.41113 1.00000
  Se7 Se 0.81743 0.46890 0.58887 1.00000
  Se8 Se 0.53110 0.41113 0.18257 1.00000
  Se9 Se 0.12838 0.30157 0.91139 1.00000
  Se10 Se 0.41113 0.18257 0.53110 1.00000
  Se11 Se 0.91139 0.12838 0.30157 1.00000
  Se12 Se 0.69843 0.08861 0.87162 1.00000
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