Ba4SnGe2(Se4Br)2

Alexandria ALEX

Alex-ID: agm010768792 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

Ba4SnGe2(Se4Br)2

Alex-ID

agm010768792

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

1,113.62

Å³

晶胞参数 a

9.2981

晶胞参数 b

9.4969

晶胞参数 c

12.6112

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba4SnGe2(Se4Br)2

8.00 · 23.5%

2.00 · 5.9%

4.00 · 11.8%

16.00 · 47.1%

4.00 · 11.8%

能量与稳定性

凸包上方能量

0.0095

eV/atom

形成能

-1.2937

eV/atom

校正后总能量

-148.3842

原始总能量

-148.3842

电子结构

间接带隙

1.4098

直接带隙

1.4879

费米能级态密度

-0.0009

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4E8_8_spg31

分解产物

Ba2GeSe4 GeSe2 SnSe BaBr2

计算时间

2024-11-01 20:44:49.993771

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: agm010768792).

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 agm010768792
data_agm010768792
_cell_length_a     9.29813
_cell_length_b     9.49693
_cell_length_c     12.61124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1113.61866
_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 0.38891 0.25615 0.57862 1.00000
  Ba2 Ba 0.09418 0.74531 0.07186 1.00000
  Ba3 Ba 0.59418 0.75469 0.92814 1.00000
  Ba4 Ba 0.88891 0.24385 0.42138 1.00000
  Ba5 Ba 0.59418 0.24531 0.92814 1.00000
  Ba6 Ba 0.88891 0.75615 0.42138 1.00000
  Ba7 Ba 0.38891 0.74385 0.57862 1.00000
  Ba8 Ba 0.09418 0.25469 0.07186 1.00000
  Sn1 Sn 0.02862 0.00000 0.76308 1.00000
  Sn2 Sn 0.52862 0.50000 0.23692 1.00000
  Ge1 Ge 0.69539 0.00000 0.64798 1.00000
  Ge2 Ge 0.80126 0.00000 0.16034 1.00000
  Ge3 Ge 0.30126 0.50000 0.83966 1.00000
  Ge4 Ge 0.19539 0.50000 0.35202 1.00000
  Se1 Se 0.62666 0.00000 0.46616 1.00000
  Se2 Se 0.86186 0.00000 0.96832 1.00000
  Se3 Se 0.36186 0.50000 0.03168 1.00000
  Se4 Se 0.12666 0.50000 0.53384 1.00000
  Se5 Se 0.48165 0.00000 0.74933 1.00000
  Se6 Se 0.02477 0.00000 0.25496 1.00000
  Se7 Se 0.52477 0.50000 0.74504 1.00000
  Se8 Se 0.98165 0.50000 0.25067 1.00000
  Se9 Se 0.83421 0.20362 0.69206 1.00000
  Se10 Se 0.70620 0.77158 0.18487 1.00000
  Se11 Se 0.20620 0.72842 0.81513 1.00000
  Se12 Se 0.33421 0.29638 0.30794 1.00000
  Se13 Se 0.20620 0.27158 0.81513 1.00000
  Se14 Se 0.33421 0.70362 0.30794 1.00000
  Se15 Se 0.83421 0.79638 0.69206 1.00000
  Se16 Se 0.70620 0.22842 0.18487 1.00000
  Br1 Br 0.14227 0.00000 0.53057 1.00000
  Br2 Br 0.35618 0.00000 0.03980 1.00000
  Br3 Br 0.85618 0.50000 0.96020 1.00000
  Br4 Br 0.64227 0.50000 0.46943 1.00000

获取直接链接