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Sm2(ThSc2)3

Alexandria ALEX

Alex-ID: agm005605779 · 空间群: C2/m (#12)

基础信息

化学式
Sm2(ThSc2)3
Alex-ID
agm005605779
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
328.51
ų
晶胞参数 a
5.9380
Å
晶胞参数 b
5.9448
Å
晶胞参数 c
10.9286
Å
α 角
84.73
°
β 角
79.39
°
γ 角
60.04
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2(ThSc2)3
Sm
2.00 · 18.2%
Th
3.00 · 27.3%
Sc
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.2078
eV/atom
形成能
0.2051
eV/atom
校正后总能量
-67.4470
eV
原始总能量
-67.4470
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0233
eV
费米能级态密度
14.3931
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C6_250_spg12

分解产物

Sm SmTh4 Sc

计算时间

2023-06-12 22:11:10.044334

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: agm005605779).

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 agm005605779
data_agm005605779
_cell_length_a     5.93804
_cell_length_b     5.94478
_cell_length_c     10.92865
_cell_angle_alpha  84.72517
_cell_angle_beta   79.39279
_cell_angle_gamma  60.03750
_cell_volume       328.51417
_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 0.16583 0.66833 0.50000 1.00000
  Sm2 Sm 0.83417 0.33167 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.33296 0.33409 0.00000 1.00000
  Th3 Th 0.66704 0.66591 1.00000 1.00000
  Sc1 Sc 0.41519 0.67001 0.75432 1.00000
  Sc2 Sc 0.74600 1.00000 0.75506 1.00000
  Sc3 Sc 0.08519 0.32999 0.75432 1.00000
  Sc4 Sc 0.25400 0.00000 0.24494 1.00000
  Sc5 Sc 0.58481 0.32999 0.24568 1.00000
  Sc6 Sc 0.91481 0.67001 0.24568 1.00000
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