Ba2DySnS4Br3

Alexandria ALEX

Alex-ID: agm011187134 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Ba2DySnS4Br3

Alex-ID

agm011187134

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

677.43

Å³

晶胞参数 a

10.6292

晶胞参数 b

10.6292

晶胞参数 c

6.6268

α 角

90.00

β 角

90.00

γ 角

115.20

组成

元素组成（原子分数）

组成信息

化学式

Ba2DySnS4Br3

4.00 · 18.2%

2.00 · 9.1%

8.00 · 36.4%

6.00 · 27.3%

能量与稳定性

凸包上方能量

0.0533

eV/atom

形成能

-1.8803

eV/atom

校正后总能量

-109.3274

原始总能量

-104.0197

电子结构

间接带隙

2.3067

直接带隙

2.4336

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D3E4_10_spg36

分解产物

Ba(DyS2)2 SnS2 BaBr2

计算时间

2025-01-07 02:42:09

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: agm011187134).

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 agm011187134
data_agm011187134
_cell_length_a     10.62924
_cell_length_b     10.62924
_cell_length_c     6.62677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.20280
_cell_volume       677.42594
_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 0.31925 0.11515 0.58799 1.00000
  Ba2 Ba 0.88485 0.68075 0.58799 1.00000
  Ba3 Ba 0.68075 0.88485 0.08799 1.00000
  Ba4 Ba 0.11515 0.31925 0.08799 1.00000
  Dy1 Dy 0.31396 0.68604 0.59033 1.00000
  Dy2 Dy 0.68604 0.31396 0.09033 1.00000
  Sn1 Sn 0.81932 0.18068 0.50717 1.00000
  Sn2 Sn 0.18068 0.81932 0.00717 1.00000
  S1 S 0.81589 0.18411 0.87527 1.00000
  S2 S 0.18411 0.81589 0.37527 1.00000
  S3 S 0.08772 0.59203 0.84263 1.00000
  S4 S 0.40797 0.91228 0.84263 1.00000
  S5 S 0.05590 0.94410 0.87567 1.00000
  S6 S 0.91228 0.40797 0.34263 1.00000
  S7 S 0.59203 0.08772 0.34263 1.00000
  S8 S 0.94410 0.05590 0.37567 1.00000
  Br1 Br 0.61015 0.75744 0.62279 1.00000
  Br2 Br 0.24256 0.38985 0.62279 1.00000
  Br3 Br 0.62028 0.37972 0.69540 1.00000
  Br4 Br 0.38985 0.24256 0.12279 1.00000
  Br5 Br 0.75744 0.61015 0.12279 1.00000
  Br6 Br 0.37972 0.62028 0.19540 1.00000

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