Cs3HfSe3

Alexandria ALEX

Alex-ID: agm005901697 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Cs3HfSe3

Alex-ID

agm005901697

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,174.92

Å³

晶胞参数 a

8.7772

晶胞参数 b

9.3997

晶胞参数 c

14.5694

α 角

90.00

β 角

90.00

γ 角

102.19

组成

元素组成（原子分数）

组成信息

化学式

Cs3HfSe3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0479

eV/atom

形成能

-1.2177

eV/atom

校正后总能量

-126.0749

原始总能量

-126.0749

电子结构

间接带隙

0.1228

直接带隙

0.1228

费米能级态密度

10.3953

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_64_spg14

分解产物

Cs4HfSe4 Hf

计算时间

2023-08-06 17:09:58.743691

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: agm005901697).

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 agm005901697
data_agm005901697
_cell_length_a     8.77717
_cell_length_b     9.39970
_cell_length_c     14.56942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.18907
_cell_volume       1174.91896
_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 0.75424 0.39091 0.92988 1.00000
  Cs2 Cs 0.74576 0.10909 0.42988 1.00000
  Cs3 Cs 0.24576 0.60909 0.07012 1.00000
  Cs4 Cs 0.25424 0.89091 0.57012 1.00000
  Cs5 Cs 0.88297 0.48533 0.63975 1.00000
  Cs6 Cs 0.61703 0.01467 0.13975 1.00000
  Cs7 Cs 0.11703 0.51467 0.36025 1.00000
  Cs8 Cs 0.38297 0.98533 0.86025 1.00000
  Cs9 Cs 0.29142 0.42534 0.81086 1.00000
  Cs10 Cs 0.20858 0.07466 0.31086 1.00000
  Cs11 Cs 0.70858 0.57466 0.18914 1.00000
  Cs12 Cs 0.79142 0.92534 0.68914 1.00000
  Hf1 Hf 0.40966 0.35022 0.55359 1.00000
  Hf2 Hf 0.09034 0.14978 0.05359 1.00000
  Hf3 Hf 0.59034 0.64978 0.44641 1.00000
  Hf4 Hf 0.90966 0.85022 0.94641 1.00000
  Se1 Se 0.02837 0.88151 0.11141 1.00000
  Se2 Se 0.47163 0.61849 0.61141 1.00000
  Se3 Se 0.97163 0.11849 0.88859 1.00000
  Se4 Se 0.52837 0.38151 0.38859 1.00000
  Se5 Se 0.38121 0.25619 0.04537 1.00000
  Se6 Se 0.11879 0.24381 0.54537 1.00000
  Se7 Se 0.61879 0.74381 0.95463 1.00000
  Se8 Se 0.88121 0.75619 0.45463 1.00000
  Se9 Se 0.54527 0.19746 0.65822 1.00000
  Se10 Se 0.95473 0.30254 0.15822 1.00000
  Se11 Se 0.45473 0.80254 0.34178 1.00000
  Se12 Se 0.04527 0.69746 0.84178 1.00000

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