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Ba2UInS5

Alexandria ALEX

Alex-ID: agm005159779 · 空间群: Cmcm (#63)

基础信息

化学式
Ba2UInS5
Alex-ID
agm005159779
元素数
4
位点数
18
空间群
Cmcm (#63)
晶系
orthorhombic
体积
499.97
ų
晶胞参数 a
4.1910
Å
晶胞参数 b
10.3832
Å
晶胞参数 c
11.7307
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.64
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2UInS5
Ba
4.00 · 22.2%
U
2.00 · 11.1%
In
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0868
eV/atom
形成能
-1.8477
eV/atom
校正后总能量
-110.3398
eV
原始总能量
-103.7052
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
7.6927
总磁矩
3.1480
μB

其他信息

原型 ID

ABC2D5_221_spg36

分解产物

Ba2In2S5 Ba(InS2)2 Ba5(US4)3 In

计算时间

2023-01-19 13:53:32.902885

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: agm005159779).

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 agm005159779
data_agm005159779
_cell_length_a     4.19104
_cell_length_b     10.38317
_cell_length_c     11.73075
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.64334
_cell_volume       499.97388
_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 0.88197 0.76393 0.79827 1.00000
  Ba2 Ba 0.11773 0.23547 0.71797 1.00000
  Ba3 Ba 0.11803 0.23607 0.29827 1.00000
  Ba4 Ba 0.88227 0.76453 0.21797 1.00000
  U1 U 0.77516 0.55031 0.50809 1.00000
  U2 U 0.22484 0.44969 0.00809 1.00000
  In1 In 0.51220 0.02440 0.00768 1.00000
  In2 In 0.48780 0.97560 0.50768 1.00000
  S1 S 0.35433 0.70866 0.00809 1.00000
  S2 S 0.71747 0.43494 0.86315 1.00000
  S3 S 0.49999 0.99998 0.75915 1.00000
  S4 S 0.28229 0.56458 0.65310 1.00000
  S5 S 0.90392 0.80784 0.50848 1.00000
  S6 S 0.64567 0.29134 0.50809 1.00000
  S7 S 0.28253 0.56506 0.36315 1.00000
  S8 S 0.50001 0.00002 0.25915 1.00000
  S9 S 0.71771 0.43542 0.15310 1.00000
  S10 S 0.09608 0.19216 0.00848 1.00000
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