导航

HEAS Data Platform · 材料科学计算数据库

Cs2Gd2USe6

Alexandria ALEX

Alex-ID: agm089229981 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Cs2Gd2USe6
Alex-ID
agm089229981
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
398.37
ų
晶胞参数 a
7.3249
Å
晶胞参数 b
7.3249
Å
晶胞参数 c
8.9198
Å
α 角
81.97
°
β 角
98.03
°
γ 角
60.09
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2Gd2USe6
Cs
2.00 · 18.2%
Gd
2.00 · 18.2%
U
1.00 · 9.1%
Se
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.5951
eV/atom
校正后总能量
-79.6527
eV
原始总能量
-79.6527
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0180
eV
费米能级态密度
8.6214
总磁矩
16.0265
μB

其他信息

原型 ID

AB2C2D6_260_spg166

分解产物

Cs2Gd2USe6

计算时间

2025-03-24 08:48:04

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: agm089229981).

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 agm089229981
data_agm089229981
_cell_length_a     7.32488
_cell_length_b     7.32488
_cell_length_c     8.91978
_cell_angle_alpha  81.96767
_cell_angle_beta   98.03233
_cell_angle_gamma  60.09366
_cell_volume       398.37251
_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 0.83118 0.83118 0.50000 1.00000
  Cs2 Cs 0.16882 0.16882 0.50000 1.00000
  Gd1 Gd 0.66659 0.66659 0.00000 1.00000
  Gd2 Gd 0.33341 0.33341 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.38879 0.93827 0.18225 1.00000
  Se2 Se 0.61121 0.06173 0.81775 1.00000
  Se3 Se 0.93827 0.38879 0.81775 1.00000
  Se4 Se 0.06173 0.61121 0.18225 1.00000
  Se5 Se 0.73531 0.26469 0.18180 1.00000
  Se6 Se 0.26469 0.73531 0.81820 1.00000
获取直接链接