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SmYB24

Alexandria ALEX

Alex-ID: agm008324575 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
SmYB24
Alex-ID
agm008324575
元素数
3
位点数
26
空间群
R-3m (#166)
晶系
trigonal
体积
212.90
ų
晶胞参数 a
9.2122
Å
晶胞参数 b
9.2122
Å
晶胞参数 c
9.2122
Å
α 角
33.57
°
β 角
33.57
°
γ 角
33.57
°

组成

元素组成（原子分数）
组成信息
化学式
SmYB24
Sm
1.00 · 3.8%
Y
1.00 · 3.8%
B
24.00 · 92.3%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
-0.2315
eV/atom
校正后总能量
-177.4641
eV
原始总能量
-177.4641
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
6.3144
总磁矩
0.0000
μB

其他信息

原型 ID

ABC24_0_spg166

分解产物

YB12 SmB6 B

计算时间

2025-03-02 06:44:46

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: agm008324575).

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 agm008324575
data_agm008324575
_cell_length_a     9.21216
_cell_length_b     9.21216
_cell_length_c     9.21216
_cell_angle_alpha  33.56869
_cell_angle_beta   33.56869
_cell_angle_gamma  33.56869
_cell_volume       212.90480
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  B1 B 0.08764 0.74999 0.41333 1.00000
  B2 B 0.58667 0.25001 0.91236 1.00000
  B3 B 0.91892 0.91892 0.58187 1.00000
  B4 B 0.41869 0.41869 0.08131 1.00000
  B5 B 0.74999 0.08764 0.41333 1.00000
  B6 B 0.25001 0.58667 0.91236 1.00000
  B7 B 0.91892 0.58187 0.91892 1.00000
  B8 B 0.41869 0.08131 0.41869 1.00000
  B9 B 0.08764 0.41333 0.74999 1.00000
  B10 B 0.58667 0.91236 0.25001 1.00000
  B11 B 0.74999 0.41333 0.08764 1.00000
  B12 B 0.25001 0.91236 0.58667 1.00000
  B13 B 0.58131 0.91869 0.58131 1.00000
  B14 B 0.08108 0.41813 0.08108 1.00000
  B15 B 0.58131 0.58131 0.91869 1.00000
  B16 B 0.08108 0.08108 0.41813 1.00000
  B17 B 0.91869 0.58131 0.58131 1.00000
  B18 B 0.41813 0.08108 0.08108 1.00000
  B19 B 0.41333 0.74999 0.08764 1.00000
  B20 B 0.91236 0.25001 0.58667 1.00000
  B21 B 0.41333 0.08764 0.74999 1.00000
  B22 B 0.91236 0.58667 0.25001 1.00000
  B23 B 0.58187 0.91892 0.91892 1.00000
  B24 B 0.08131 0.41869 0.41869 1.00000
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