Ba2US5

Alexandria ALEX

Alex-ID: agm003470643 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Ba2US5

Alex-ID

agm003470643

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

576.30

Å³

晶胞参数 a

5.4422

晶胞参数 b

8.1639

晶胞参数 c

13.7577

α 角

90.00

β 角

90.00

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Ba2US5

4.00 · 25.0%

2.00 · 12.5%

10.00 · 62.5%

能量与稳定性

凸包上方能量

0.0870

eV/atom

形成能

-2.0009

eV/atom

校正后总能量

-103.5555

原始总能量

-96.9209

电子结构

间接带隙

0.9617

直接带隙

0.9928

费米能级态密度

-0.1199

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C5_643_spg63

分解产物

US3 Ba3US6

计算时间

2022-02-23 04:35:04.414383

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: agm003470643).

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 agm003470643
data_agm003470643
_cell_length_a     5.44223
_cell_length_b     8.16387
_cell_length_c     13.75773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.46991
_cell_volume       576.29813
_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 0.85302 0.70604 0.42765 1.00000
  Ba2 Ba 0.85302 0.70604 0.07235 1.00000
  Ba3 Ba 0.14698 0.29396 0.57235 1.00000
  Ba4 Ba 0.14698 0.29396 0.92765 1.00000
  U1 U 0.83268 0.66536 0.75000 1.00000
  U2 U 0.16732 0.33464 0.25000 1.00000
  S1 S 0.94949 0.89897 0.87380 1.00000
  S2 S 0.94949 0.89897 0.62620 1.00000
  S3 S 0.27735 0.55470 0.38985 1.00000
  S4 S 0.27735 0.55470 0.11015 1.00000
  S5 S 0.69114 0.38228 0.25000 1.00000
  S6 S 0.30886 0.61772 0.75000 1.00000
  S7 S 0.72265 0.44530 0.61015 1.00000
  S8 S 0.72265 0.44530 0.88985 1.00000
  S9 S 0.05051 0.10103 0.12620 1.00000
  S10 S 0.05051 0.10103 0.37380 1.00000

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