Cs(Zr3Se4)4

Alexandria ALEX

Alex-ID: agm017379454 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Cs(Zr3Se4)4

Alex-ID

agm017379454

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

722.18

Å³

晶胞参数 a

11.2286

晶胞参数 b

11.2286

晶胞参数 c

10.5788

α 角

61.87

β 角

118.13

γ 角

141.31

组成

元素组成（原子分数）

组成信息

化学式

Cs(Zr3Se4)4

1.00 · 3.4%

12.00 · 41.4%

16.00 · 55.2%

能量与稳定性

凸包上方能量

0.0002

eV/atom

形成能

-1.3906

eV/atom

校正后总能量

-199.6107

原始总能量

-199.6107

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.1838

总磁矩

0.0000

μB

其他信息

原型 ID

AB12C16_3_spg2

分解产物

Cs(Zr3Se4)4

计算时间

2025-03-09 06:58:18

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: agm017379454).

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

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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 agm017379454
data_agm017379454
_cell_length_a     11.22861
_cell_length_b     11.22861
_cell_length_c     10.57885
_cell_angle_alpha  61.87097
_cell_angle_beta   118.12903
_cell_angle_gamma  141.31290
_cell_volume       722.17895
_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
  Cs1 Cs 0.37547 0.62453 0.74988 1.00000
  Zr1 Zr 0.11816 0.88184 0.10728 1.00000
  Zr2 Zr 0.61977 0.38023 0.11135 1.00000
  Zr3 Zr 0.31064 0.68936 0.26253 1.00000
  Zr4 Zr 0.81058 0.18942 0.26209 1.00000
  Zr5 Zr 0.19446 0.80554 0.87860 1.00000
  Zr6 Zr 0.69665 0.30335 0.87980 1.00000
  Zr7 Zr 0.87837 0.61824 0.38828 1.00000
  Zr8 Zr 0.38176 0.12163 0.38828 1.00000
  Zr9 Zr 0.68983 0.81119 0.23975 1.00000
  Zr10 Zr 0.18881 0.31017 0.23975 1.00000
  Zr11 Zr 0.80714 0.69561 0.62110 1.00000
  Zr12 Zr 0.30439 0.19286 0.62110 1.00000
  Se1 Se 0.54153 0.45847 0.41670 1.00000
  Se2 Se 0.04197 0.95803 0.41602 1.00000
  Se3 Se 0.45836 0.04168 0.08362 1.00000
  Se4 Se 0.95832 0.54164 0.08362 1.00000
  Se5 Se 0.72614 0.27386 0.39856 1.00000
  Se6 Se 0.22391 0.77609 0.39296 1.00000
  Se7 Se 0.84851 0.15149 0.04942 1.00000
  Se8 Se 0.34728 0.65272 0.05131 1.00000
  Se9 Se 0.55416 0.44584 0.80532 1.00000
  Se10 Se 0.05078 0.94922 0.80267 1.00000
  Se11 Se 0.27366 0.22692 0.10105 1.00000
  Se12 Se 0.77308 0.72634 0.10105 1.00000
  Se13 Se 0.15182 0.34721 0.45296 1.00000
  Se14 Se 0.65279 0.84818 0.45296 1.00000
  Se15 Se 0.44914 0.05068 0.69581 1.00000
  Se16 Se 0.94932 0.55086 0.69581 1.00000

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