CsHSeO4

Alexandria ALEX

Alex-ID: agm007654880 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CsHSeO4

Alex-ID

agm007654880

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

535.93

Å³

晶胞参数 a

6.2354

晶胞参数 b

8.5927

晶胞参数 c

11.6607

α 角

59.07

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

CsHSeO4

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0025

eV/atom

形成能

-1.5387

eV/atom

校正后总能量

-152.7613

原始总能量

-141.5246

电子结构

间接带隙

3.6777

直接带隙

3.6777

费米能级态密度

0.0000

总磁矩

0.2001

μB

其他信息

原型 ID

ABCD4_1009_spg14

分解产物

CsHSeO4

计算时间

2024-06-24 12:00:16.244525

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: agm007654880).

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 agm007654880
data_agm007654880
_cell_length_a     6.23543
_cell_length_b     8.59271
_cell_length_c     11.66068
_cell_angle_alpha  59.07121
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       535.93192
_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 0.76884 0.77947 0.85205 1.00000
  Cs2 Cs 0.26884 0.22053 0.64795 1.00000
  Cs3 Cs 0.23116 0.22053 0.14795 1.00000
  Cs4 Cs 0.73116 0.77947 0.35205 1.00000
  H1 H 0.00115 0.53734 0.71214 1.00000
  H2 H 0.50115 0.46266 0.78786 1.00000
  H3 H 0.99885 0.46266 0.28786 1.00000
  H4 H 0.49885 0.53734 0.21214 1.00000
  Se1 Se 0.26704 0.75182 0.60087 1.00000
  Se2 Se 0.76704 0.24818 0.89913 1.00000
  Se3 Se 0.73296 0.24818 0.39913 1.00000
  Se4 Se 0.23296 0.75182 0.10087 1.00000
  O1 O 0.24924 0.81417 0.71289 1.00000
  O2 O 0.74924 0.18583 0.78711 1.00000
  O3 O 0.75076 0.18583 0.28711 1.00000
  O4 O 0.25076 0.81417 0.21289 1.00000
  O5 O 0.27412 0.91456 0.44330 1.00000
  O6 O 0.77412 0.08544 0.05670 1.00000
  O7 O 0.72588 0.08544 0.55670 1.00000
  O8 O 0.22588 0.91456 0.94330 1.00000
  O9 O 0.46581 0.60145 0.63692 1.00000
  O10 O 0.96581 0.39855 0.86308 1.00000
  O11 O 0.53419 0.39855 0.36308 1.00000
  O12 O 0.03419 0.60145 0.13692 1.00000
  O13 O 0.02846 0.63146 0.61215 1.00000
  O14 O 0.52846 0.36854 0.88785 1.00000
  O15 O 0.97154 0.36854 0.38785 1.00000
  O16 O 0.47154 0.63146 0.11215 1.00000

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