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Sm2Y3ThS6

Alexandria ALEX

Alex-ID: agm004600596 · 空间群: C2/m (#12)

基础信息

化学式
Sm2Y3ThS6
Alex-ID
agm004600596
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
265.55
ų
晶胞参数 a
3.9576
Å
晶胞参数 b
7.9717
Å
晶胞参数 c
8.8975
Å
α 角
103.64
°
β 角
102.85
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Y3ThS6
Sm
2.00 · 16.7%
Y
3.00 · 25.0%
Th
1.00 · 8.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0186
eV/atom
形成能
-2.3024
eV/atom
校正后总能量
-88.6519
eV
原始总能量
-84.6711
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
5.7262
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

SmYS2 SmY4S5 SmTh3S4

计算时间

2022-06-30 05:09:41.735426

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: agm004600596).

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 agm004600596
data_agm004600596
_cell_length_a     3.95762
_cell_length_b     7.97174
_cell_length_c     8.89751
_cell_angle_alpha  103.64139
_cell_angle_beta   102.85006
_cell_angle_gamma  90.00000
_cell_volume       265.55015
_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
  Sm1 Sm 0.83514 0.67000 0.67029 1.00000
  Sm2 Sm 0.16486 0.33000 0.32971 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83421 0.16562 0.66843 1.00000
  Y3 Y 0.16579 0.83438 0.33157 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  S1 S 0.32964 0.92110 0.65928 1.00000
  S2 S 0.66589 0.58830 0.33177 1.00000
  S3 S 0.67036 0.07890 0.34072 1.00000
  S4 S 0.99757 0.25834 0.99514 1.00000
  S5 S 0.00243 0.74166 0.00486 1.00000
  S6 S 0.33411 0.41170 0.66823 1.00000
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