Ba2USnS6

Alexandria ALEX

Alex-ID: agm017000536 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ba2USnS6

Alex-ID

agm017000536

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

561.52

Å³

晶胞参数 a

7.1965

晶胞参数 b

7.5396

晶胞参数 c

12.5746

α 角

90.00

β 角

124.61

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba2USnS6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.8493

eV/atom

校正后总能量

-124.7884

原始总能量

-116.8268

电子结构

间接带隙

0.0329

直接带隙

0.0352

费米能级态密度

6.7144

总磁矩

0.1530

μB

其他信息

原型 ID

ABC2D6_3_spg59

分解产物

Ba2USnS6

计算时间

2025-01-29 15:03:05

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: agm017000536).

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 agm017000536
data_agm017000536
_cell_length_a     7.19651
_cell_length_b     7.53958
_cell_length_c     12.57463
_cell_angle_alpha  90.00000
_cell_angle_beta   124.61361
_cell_angle_gamma  90.00000
_cell_volume       561.51927
_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 0.72891 0.93255 0.74869 1.00000
  Ba2 Ba 0.72891 0.56745 0.24869 1.00000
  Ba3 Ba 0.27109 0.06745 0.25131 1.00000
  Ba4 Ba 0.27109 0.43255 0.75131 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  S1 S 0.23472 0.71437 0.54783 1.00000
  S2 S 0.23472 0.78563 0.04783 1.00000
  S3 S 0.76528 0.28563 0.45217 1.00000
  S4 S 0.76528 0.21437 0.95217 1.00000
  S5 S 0.66686 0.68985 0.95603 1.00000
  S6 S 0.66686 0.81015 0.45603 1.00000
  S7 S 0.33314 0.31015 0.04397 1.00000
  S8 S 0.33314 0.18985 0.54397 1.00000
  S9 S 0.85035 0.52144 0.76103 1.00000
  S10 S 0.85035 0.97856 0.26103 1.00000
  S11 S 0.14965 0.47856 0.23897 1.00000
  S12 S 0.14965 0.02144 0.73897 1.00000

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