导航

HEAS Data Platform · 材料科学计算数据库

Cs2U2CoS6

Alexandria ALEX

Alex-ID: agm004587014 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Cs2U2CoS6
Alex-ID
agm004587014
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
319.39
ų
晶胞参数 a
6.6677
Å
晶胞参数 b
6.6677
Å
晶胞参数 c
8.5623
Å
α 角
97.39
°
β 角
97.39
°
γ 角
119.77
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2U2CoS6
Cs
2.00 · 18.2%
U
2.00 · 18.2%
Co
1.00 · 9.1%
S
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1587
eV/atom
形成能
-1.4731
eV/atom
校正后总能量
-72.3814
eV
原始总能量
-68.4007
eV

电子结构

间接带隙
0.0282
eV
直接带隙
0.0434
eV
费米能级态密度
21.0666
总磁矩
5.2060
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

CsU2S5 Cs2US4 CsUCoS3

计算时间

2022-06-24 23:22:28.008276

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: agm004587014).

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 agm004587014
data_agm004587014
_cell_length_a     6.66771
_cell_length_b     6.66771
_cell_length_c     8.56233
_cell_angle_alpha  97.39319
_cell_angle_beta   97.39318
_cell_angle_gamma  119.76550
_cell_volume       319.39243
_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 0.83437 0.16563 0.00000 1.00000
  Cs2 Cs 0.16563 0.83437 0.00000 1.00000
  U1 U 0.33380 0.66620 0.50000 1.00000
  U2 U 0.66620 0.33380 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  S1 S 0.73613 0.73613 0.67110 1.00000
  S2 S 0.05753 0.38235 0.67322 1.00000
  S3 S 0.26387 0.26387 0.32890 1.00000
  S4 S 0.38235 0.05753 0.67322 1.00000
  S5 S 0.94247 0.61765 0.32678 1.00000
  S6 S 0.61765 0.94247 0.32678 1.00000
获取直接链接