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Sc(US3)2

Alexandria ALEX

Alex-ID: agm005757190 · 空间群: C2/m (#12)

基础信息

化学式
Sc(US3)2
Alex-ID
agm005757190
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
260.02
ų
晶胞参数 a
3.9384
Å
晶胞参数 b
7.9759
Å
晶胞参数 c
8.7927
Å
α 角
104.61
°
β 角
102.94
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sc(US3)2
Sc
1.00 · 11.1%
U
2.00 · 22.2%
S
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0313
eV/atom
形成能
-1.8918
eV/atom
校正后总能量
-70.6991
eV
原始总能量
-66.7183
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0174
eV
费米能级态密度
10.9124
总磁矩
3.0000
μB

其他信息

原型 ID

AB2C6_1810_spg12

分解产物

US2 US3 Sc2S3

计算时间

2023-07-09 17:13:10.474569

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: agm005757190).

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 agm005757190
data_agm005757190
_cell_length_a     3.93839
_cell_length_b     7.97592
_cell_length_c     8.79270
_cell_angle_alpha  104.60606
_cell_angle_beta   102.94161
_cell_angle_gamma  90.00000
_cell_volume       260.01589
_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
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  U1 U 0.83702 0.68024 0.67404 1.00000
  U2 U 0.16298 0.31976 0.32596 1.00000
  S1 S 0.34323 0.90557 0.68645 1.00000
  S2 S 0.00782 0.22147 0.01564 1.00000
  S3 S 0.67509 0.55352 0.35019 1.00000
  S4 S 0.99218 0.77853 0.98436 1.00000
  S5 S 0.65677 0.09443 0.31355 1.00000
  S6 S 0.32491 0.44648 0.64981 1.00000
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