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Ba2YGeS5

Alexandria ALEX

Alex-ID: agm005149245 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2YGeS5
Alex-ID
agm005149245
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
494.73
ų
晶胞参数 a
4.3110
Å
晶胞参数 b
9.2374
Å
晶胞参数 c
12.7762
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.49
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2YGeS5
Ba
4.00 · 22.2%
Y
2.00 · 11.1%
Ge
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0557
eV/atom
形成能
-1.9982
eV/atom
校正后总能量
-107.0937
eV
原始总能量
-100.4591
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.7223
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Ba(YS2)2 Ba2GeS4 Ge

计算时间

2023-01-19 13:53:01.911384

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: agm005149245).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005149245
data_agm005149245
_cell_length_a     4.31098
_cell_length_b     9.23744
_cell_length_c     12.77622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.49396
_cell_volume       494.73494
_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 0.87256 0.74512 0.82937 1.00000
  Ba2 Ba 0.11992 0.23984 0.68634 1.00000
  Ba3 Ba 0.12744 0.25488 0.32937 1.00000
  Ba4 Ba 0.88008 0.76016 0.18634 1.00000
  Y1 Y 0.79712 0.59425 0.52808 1.00000
  Y2 Y 0.20288 0.40575 0.02808 1.00000
  Ge1 Ge 0.55466 0.10932 0.93668 1.00000
  Ge2 Ge 0.44534 0.89068 0.43668 1.00000
  S1 S 0.34838 0.69677 0.00938 1.00000
  S2 S 0.68157 0.36314 0.87993 1.00000
  S3 S 0.49976 0.99951 0.77647 1.00000
  S4 S 0.29937 0.59875 0.66356 1.00000
  S5 S 0.95766 0.91532 0.51415 1.00000
  S6 S 0.65162 0.30323 0.50938 1.00000
  S7 S 0.31843 0.63686 0.37993 1.00000
  S8 S 0.50024 0.00049 0.27647 1.00000
  S9 S 0.70063 0.40125 0.16356 1.00000
  S10 S 0.04234 0.08468 0.01415 1.00000
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