导航

HEAS Data Platform · 材料科学计算数据库

CsBa2US6

Alexandria ALEX

Alex-ID: agm004959983 · 空间群: P2_1/c (#14)

基础信息

化学式
CsBa2US6
Alex-ID
agm004959983
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
655.03
ų
晶胞参数 a
7.5680
Å
晶胞参数 b
8.2960
Å
晶胞参数 c
10.4718
Å
α 角
90.00
°
β 角
85.07
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsBa2US6
Cs
2.00 · 10.0%
Ba
4.00 · 20.0%
U
2.00 · 10.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1256
eV/atom
形成能
-1.8437
eV/atom
校正后总能量
-118.3838
eV
原始总能量
-110.4223
eV

电子结构

间接带隙
0.1048
eV
直接带隙
0.2275
eV
费米能级态密度
7.6954
总磁矩
2.1405
μB

其他信息

原型 ID

ABC2D6_660_spg14

分解产物

Cs2US4 Ba3US6 Cs2S5 BaS

计算时间

2022-08-02 22:32:20.058534

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: agm004959983).

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 agm004959983
data_agm004959983
_cell_length_a     7.56796
_cell_length_b     8.29605
_cell_length_c     10.47177
_cell_angle_alpha  90.00000
_cell_angle_beta   85.07447
_cell_angle_gamma  90.00000
_cell_volume       655.03310
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Ba1 Ba 0.03281 0.92384 0.27197 1.00000
  Ba2 Ba 0.53281 0.57616 0.77197 1.00000
  Ba3 Ba 0.96719 0.07616 0.72803 1.00000
  Ba4 Ba 0.46719 0.42384 0.22803 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.00000 1.00000
  S1 S 0.27337 0.66054 0.04824 1.00000
  S2 S 0.77337 0.83946 0.54824 1.00000
  S3 S 0.72663 0.33946 0.95176 1.00000
  S4 S 0.22663 0.16054 0.45176 1.00000
  S5 S 0.36701 0.75136 0.39397 1.00000
  S6 S 0.86701 0.74864 0.89397 1.00000
  S7 S 0.63299 0.24864 0.60603 1.00000
  S8 S 0.13299 0.25136 0.10603 1.00000
  S9 S 0.84155 0.59430 0.20981 1.00000
  S10 S 0.34155 0.90570 0.70981 1.00000
  S11 S 0.15845 0.40570 0.79019 1.00000
  S12 S 0.65845 0.09430 0.29019 1.00000
获取直接链接