Ba2US6

Alexandria ALEX

Alex-ID: agm005691665 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ba2US6

Alex-ID

agm005691665

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

535.46

Å³

晶胞参数 a

7.5501

晶胞参数 b

7.7691

晶胞参数 c

9.7929

α 角

90.00

β 角

111.23

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba2US6

4.00 · 22.2%

2.00 · 11.1%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.1653

eV/atom

形成能

-1.7525

eV/atom

校正后总能量

-111.3417

原始总能量

-103.3802

电子结构

间接带隙

0.1925

直接带隙

0.2156

费米能级态密度

4.6941

总磁矩

4.0565

μB

其他信息

原型 ID

AB2C6_3207_spg14

分解产物

BaS5 US3 Ba3US6

计算时间

2023-07-09 16:59:07.587714

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: agm005691665).

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 agm005691665
data_agm005691665
_cell_length_a     7.55014
_cell_length_b     7.76914
_cell_length_c     9.79287
_cell_angle_alpha  90.00000
_cell_angle_beta   111.22520
_cell_angle_gamma  89.99999
_cell_volume       535.46491
_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
  Ba1 Ba 0.88510 0.51802 0.71557 1.00000
  Ba2 Ba 0.61490 0.01802 0.78443 1.00000
  Ba3 Ba 0.38510 0.98198 0.21557 1.00000
  Ba4 Ba 0.11490 0.48198 0.28443 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  S1 S 0.96437 0.87746 0.23303 1.00000
  S2 S 0.70575 0.84605 0.51204 1.00000
  S3 S 0.68420 0.81049 0.08624 1.00000
  S4 S 0.81580 0.31049 0.41376 1.00000
  S5 S 0.79425 0.34605 0.98796 1.00000
  S6 S 0.53563 0.37746 0.26697 1.00000
  S7 S 0.03563 0.12254 0.76697 1.00000
  S8 S 0.29425 0.15395 0.48796 1.00000
  S9 S 0.31580 0.18951 0.91376 1.00000
  S10 S 0.18420 0.68951 0.58624 1.00000
  S11 S 0.20575 0.65395 0.01204 1.00000
  S12 S 0.46437 0.62254 0.73303 1.00000

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