ZnCr(GaSe3)2

Alexandria ALEX

Alex-ID: agm004979409 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

ZnCr(GaSe3)2

Alex-ID

agm004979409

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

458.62

Å³

晶胞参数 a

6.6994

晶胞参数 b

8.3889

晶胞参数 c

8.3889

α 角

86.65

β 角

80.59

γ 角

80.59

组成

元素组成（原子分数）

组成信息

化学式

ZnCr(GaSe3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.1564

eV/atom

形成能

-0.4407

eV/atom

校正后总能量

-84.6208

原始总能量

-84.6208

电子结构

间接带隙

0.0000

直接带隙

0.0165

费米能级态密度

6.6837

总磁矩

5.0698

μB

其他信息

原型 ID

ABC2D6_262_spg15

分解产物

CrSe2 Zn(GaSe2)2

计算时间

2022-07-22 11:34:12.128004

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: agm004979409).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004979409
data_agm004979409
_cell_length_a     6.69942
_cell_length_b     8.38887
_cell_length_c     8.38887
_cell_angle_alpha  86.64732
_cell_angle_beta   80.59426
_cell_angle_gamma  80.59426
_cell_volume       458.62351
_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 0.25000 0.25211 0.74789 1.00000
  Zn2 Zn 0.75000 0.74789 0.25211 1.00000
  Cr1 Cr 0.25000 0.91129 0.08871 1.00000
  Cr2 Cr 0.75000 0.08871 0.91129 1.00000
  Ga1 Ga 0.19342 0.77807 0.58992 1.00000
  Ga2 Ga 0.30658 0.41008 0.22193 1.00000
  Ga3 Ga 0.80658 0.22193 0.41008 1.00000
  Ga4 Ga 0.69342 0.58992 0.77807 1.00000
  Se1 Se 0.12040 0.97270 0.81145 1.00000
  Se2 Se 0.37960 0.18855 0.02730 1.00000
  Se3 Se 0.87960 0.02730 0.18855 1.00000
  Se4 Se 0.62040 0.81145 0.97270 1.00000
  Se5 Se 0.37687 0.90413 0.35670 1.00000
  Se6 Se 0.12313 0.64330 0.09587 1.00000
  Se7 Se 0.62313 0.09587 0.64330 1.00000
  Se8 Se 0.87687 0.35670 0.90413 1.00000
  Se9 Se 0.88030 0.69898 0.53256 1.00000
  Se10 Se 0.61970 0.46744 0.30102 1.00000
  Se11 Se 0.11970 0.30102 0.46744 1.00000
  Se12 Se 0.38030 0.53256 0.69898 1.00000

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