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Y2ScSb3

Alexandria ALEX

Alex-ID: agm034671663 · 空间群: C2/m (#12)

基础信息

化学式
Y2ScSb3
Alex-ID
agm034671663
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
341.48
ų
晶胞参数 a
9.6421
Å
晶胞参数 b
9.6421
Å
晶胞参数 c
8.6248
Å
α 角
77.14
°
β 角
102.86
°
γ 角
154.06
°

组成

元素组成(原子分数)
组成信息
化学式
Y2ScSb3
Y
4.00 · 33.3%
Sc
2.00 · 16.7%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0133
eV/atom
形成能
-1.0781
eV/atom
校正后总能量
-76.1872
eV
原始总能量
-76.1872
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0161
eV
费米能级态密度
2.0012
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_4637_spg74

分解产物

ScSb YSb

计算时间

2025-04-01 19:08:55

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: agm034671663).

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 agm034671663
data_agm034671663
_cell_length_a     9.64212
_cell_length_b     9.64212
_cell_length_c     8.62476
_cell_angle_alpha  77.13711
_cell_angle_beta   102.86289
_cell_angle_gamma  154.05933
_cell_volume       341.48486
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83515 0.16485 0.66822 1.00000
  Y3 Y 0.16485 0.83515 0.33178 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.83236 0.16764 0.16623 1.00000
  Sc2 Sc 0.16764 0.83236 0.83377 1.00000
  Sb1 Sb 0.33228 0.66772 0.40618 1.00000
  Sb2 Sb 0.67010 0.32990 0.07449 1.00000
  Sb3 Sb 0.66772 0.33228 0.59382 1.00000
  Sb4 Sb 0.00459 0.99541 0.75254 1.00000
  Sb5 Sb 0.99541 0.00459 0.24746 1.00000
  Sb6 Sb 0.32990 0.67010 0.92551 1.00000
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