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Ba2ScUS6

Alexandria ALEX

Alex-ID: agm017178707 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ba2ScUS6
Alex-ID
agm017178707
元素数
4
位点数
10
空间群
P4/mmm (#123)
晶系
tetragonal
体积
269.66
ų
晶胞参数 a
5.1324
Å
晶胞参数 b
5.1324
Å
晶胞参数 c
10.2371
Å
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
Ba2ScUS6
Ba
2.00 · 20.0%
Sc
1.00 · 10.0%
U
1.00 · 10.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0548
eV/atom
形成能
-2.1871
eV/atom
校正后总能量
-68.1007
eV
原始总能量
-64.1199
eV

电子结构

间接带隙
0.1042
eV
直接带隙
0.1829
eV
费米能级态密度
3.7577
总磁矩
1.0013
μB

其他信息

原型 ID

ABC2D6_10_spg123

分解产物

Ba2ScUS6

计算时间

2025-02-06 17:21:54

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: agm017178707).

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 agm017178707
data_agm017178707
_cell_length_a     5.13241
_cell_length_b     5.13241
_cell_length_c     10.23711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.66217
_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 0.00000 0.00000 0.71531 1.00000
  Ba2 Ba 0.00000 0.00000 0.28469 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  S3 S 0.00000 0.50000 0.00000 1.00000
  S4 S 0.00000 0.50000 0.50000 1.00000
  S5 S 0.50000 0.50000 0.75054 1.00000
  S6 S 0.50000 0.50000 0.24946 1.00000
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