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DySc2Bi3

Alexandria ALEX

Alex-ID: agm017356789 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
DySc2Bi3
Alex-ID
agm017356789
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
346.48
ų
晶胞参数 a
7.5176
Å
晶胞参数 b
7.5176
Å
晶胞参数 c
7.5119
Å
α 角
80.39
°
β 角
99.61
°
γ 角
59.98
°

组成

元素组成（原子分数）
组成信息
化学式
DySc2Bi3
Dy
2.00 · 16.7%
Sc
4.00 · 33.3%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0164
eV/atom
形成能
-0.7204
eV/atom
校正后总能量
-66.4642
eV
原始总能量
-66.4642
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2983
eV
费米能级态密度
2.1619
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_4589_spg1

分解产物

ScBi DyBi

计算时间

2025-04-15 08:54:39

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: agm017356789).

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 agm017356789
data_agm017356789
_cell_length_a     7.51759
_cell_length_b     7.51759
_cell_length_c     7.51192
_cell_angle_alpha  80.39053
_cell_angle_beta   99.60947
_cell_angle_gamma  59.98168
_cell_volume       346.48195
_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
  Dy1 Dy 0.66534 0.66534 0.00000 1.00000
  Dy2 Dy 0.33466 0.33466 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.82912 0.82912 0.50000 1.00000
  Sc4 Sc 0.17088 0.17088 0.50000 1.00000
  Bi1 Bi 0.76325 0.23675 0.26260 1.00000
  Bi2 Bi 0.23675 0.76325 0.73740 1.00000
  Bi3 Bi 0.08560 0.58914 0.25852 1.00000
  Bi4 Bi 0.41086 0.91440 0.25852 1.00000
  Bi5 Bi 0.58914 0.08560 0.74148 1.00000
  Bi6 Bi 0.91440 0.41086 0.74148 1.00000
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