Ba2U(AgS2)3

Alexandria ALEX

Alex-ID: agm004640331 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba2U(AgS2)3

Alex-ID

agm004640331

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

304.75

Å³

晶胞参数 a

8.0065

晶胞参数 b

8.0065

晶胞参数 c

6.1903

α 角

99.61

β 角

99.61

γ 角

124.63

组成

元素组成（原子分数）

组成信息

化学式

Ba2U(AgS2)3

2.00 · 16.7%

1.00 · 8.3%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0416

eV/atom

形成能

-1.4267

eV/atom

校正后总能量

-65.5729

原始总能量

-61.5921

电子结构

间接带隙

0.5292

直接带隙

0.5337

费米能级态密度

-0.0454

总磁矩

1.0000

μB

其他信息

原型 ID

AB2C3D6_279_spg12

分解产物

Ba5(US4)3 Ba3US6 Ag2S

计算时间

2022-06-29 23:20:49.057033

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: agm004640331).

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 agm004640331
data_agm004640331
_cell_length_a     8.00649
_cell_length_b     8.00649
_cell_length_c     6.19030
_cell_angle_alpha  99.60574
_cell_angle_beta   99.60574
_cell_angle_gamma  124.62591
_cell_volume       304.75256
_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 0.32251 0.67749 0.00000 1.00000
  Ba2 Ba 0.67749 0.32251 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.11491 0.88509 0.50000 1.00000
  Ag2 Ag 0.88509 0.11491 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  S1 S 0.92089 0.64588 0.72954 1.00000
  S2 S 0.74717 0.74717 0.20102 1.00000
  S3 S 0.07911 0.35412 0.27046 1.00000
  S4 S 0.64588 0.92089 0.72954 1.00000
  S5 S 0.25283 0.25283 0.79898 1.00000
  S6 S 0.35412 0.07911 0.27046 1.00000

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