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Ba2YCdS5

Alexandria ALEX

Alex-ID: agm005152186 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2YCdS5
Alex-ID
agm005152186
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
489.77
ų
晶胞参数 a
4.1951
Å
晶胞参数 b
9.3193
Å
晶胞参数 c
12.8573
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2YCdS5
Ba
4.00 · 22.2%
Y
2.00 · 11.1%
Cd
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1112
eV/atom
形成能
-1.9348
eV/atom
校正后总能量
-98.5654
eV
原始总能量
-91.9308
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
15.7502
总磁矩
-0.0003
μB

其他信息

原型 ID

ABC2D5_220_spg36

分解产物

Ba2CdS3 BaS2 Ba(YS2)2 CdS

计算时间

2023-01-19 13:53:05.039334

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: agm005152186).

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 agm005152186
data_agm005152186
_cell_length_a     4.19510
_cell_length_b     9.31932
_cell_length_c     12.85732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.00731
_cell_volume       489.76559
_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 0.86772 0.73545 0.81202 1.00000
  Ba2 Ba 0.11349 0.22697 0.68622 1.00000
  Ba3 Ba 0.13228 0.26455 0.31202 1.00000
  Ba4 Ba 0.88651 0.77303 0.18622 1.00000
  Y1 Y 0.79173 0.58346 0.51375 1.00000
  Y2 Y 0.20827 0.41654 0.01375 1.00000
  Cd1 Cd 0.54540 0.09079 0.95058 1.00000
  Cd2 Cd 0.45460 0.90921 0.45058 1.00000
  S1 S 0.35507 0.71014 0.00352 1.00000
  S2 S 0.68846 0.37693 0.87203 1.00000
  S3 S 0.49487 0.98975 0.77158 1.00000
  S4 S 0.28927 0.57854 0.65499 1.00000
  S5 S 0.94437 0.88874 0.55927 1.00000
  S6 S 0.64493 0.28986 0.50352 1.00000
  S7 S 0.31154 0.62307 0.37203 1.00000
  S8 S 0.50513 0.01025 0.27158 1.00000
  S9 S 0.71073 0.42146 0.15499 1.00000
  S10 S 0.05563 0.11126 0.05927 1.00000
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