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Dy3Sb2Se

Alexandria ALEX

Alex-ID: agm033905048 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Dy3Sb2Se
Alex-ID
agm033905048
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
335.05
ų
晶胞参数 a
7.4340
Å
晶胞参数 b
7.4340
Å
晶胞参数 c
7.4249
Å
α 角
80.44
°
β 角
99.56
°
γ 角
59.96
°

组成

元素组成（原子分数）
组成信息
化学式
Dy3Sb2Se
Dy
6.00 · 50.0%
Sb
4.00 · 33.3%
Se
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.3525
eV/atom
校正后总能量
-67.3236
eV
原始总能量
-67.3236
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
2.2605
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

Dy3Sb2Se

计算时间

2025-03-02 03:14:22

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: agm033905048).

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 agm033905048
data_agm033905048
_cell_length_a     7.43401
_cell_length_b     7.43401
_cell_length_c     7.42492
_cell_angle_alpha  80.44439
_cell_angle_beta   99.55561
_cell_angle_gamma  59.96234
_cell_volume       335.05183
_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 0.17864 0.65947 0.50337 1.00000
  Dy2 Dy 0.34053 0.82136 0.00337 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Dy4 Dy 0.82136 0.34053 0.49663 1.00000
  Dy5 Dy 0.00000 0.50000 0.00000 1.00000
  Dy6 Dy 0.65947 0.17864 0.99663 1.00000
  Sb1 Sb 0.91738 0.91738 0.75000 1.00000
  Sb2 Sb 0.24702 0.24702 0.75000 1.00000
  Sb3 Sb 0.08262 0.08262 0.25000 1.00000
  Sb4 Sb 0.75298 0.75298 0.25000 1.00000
  Se1 Se 0.58513 0.58513 0.75000 1.00000
  Se2 Se 0.41487 0.41487 0.25000 1.00000
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