导航

HEAS Data Platform · 材料科学计算数据库

CsCe(H2Os)4

Alexandria ALEX

Alex-ID: agm006937795 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
CsCe(H2Os)4
Alex-ID
agm006937795
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
190.14
ų
晶胞参数 a
7.9610
Å
晶胞参数 b
7.9610
Å
晶胞参数 c
7.9610
Å
α 角
40.28
°
β 角
40.28
°
γ 角
40.28
°

组成

元素组成（原子分数）
组成信息
化学式
CsCe(H2Os)4
Cs
1.00 · 7.1%
Ce
1.00 · 7.1%
H
8.00 · 57.1%
Os
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.5137
eV/atom
形成能
0.1667
eV/atom
校正后总能量
-75.2930
eV
原始总能量
-75.2930
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.3494
总磁矩
0.1873
μB

其他信息

原型 ID

ABC4D8_82_spg160

分解产物

CeH5Os Cs2H8Os CeH3 Os

计算时间

2024-07-09 21:46:50.098895

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: agm006937795).

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 agm006937795
data_agm006937795
_cell_length_a     7.96099
_cell_length_b     7.96099
_cell_length_c     7.96099
_cell_angle_alpha  40.28107
_cell_angle_beta   40.28107
_cell_angle_gamma  40.28107
_cell_volume       190.13519
_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 0.59813 0.59813 0.59813 1.00000
  Ce1 Ce 0.02258 0.02258 0.02258 1.00000
  H1 H 0.70255 0.70255 0.10486 1.00000
  H2 H 0.70255 0.10486 0.70255 1.00000
  H3 H 0.10486 0.70255 0.70255 1.00000
  H4 H 0.74106 0.74106 0.74106 1.00000
  H5 H 0.28825 0.28825 0.93683 1.00000
  H6 H 0.28825 0.93683 0.28825 1.00000
  H7 H 0.93683 0.28825 0.28825 1.00000
  H8 H 0.33836 0.33836 0.33836 1.00000
  Os1 Os 0.41303 0.41303 0.41303 1.00000
  Os2 Os 0.95332 0.95332 0.45694 1.00000
  Os3 Os 0.95332 0.45694 0.95332 1.00000
  Os4 Os 0.45694 0.95332 0.95332 1.00000
获取直接链接