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Dy6Se3SN2

Alexandria ALEX

Alex-ID: agm004635707 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Dy6Se3SN2
Alex-ID
agm004635707
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
242.46
ų
晶胞参数 a
6.5420
Å
晶胞参数 b
6.5420
Å
晶胞参数 c
6.8927
Å
α 角
99.11
°
β 角
99.11
°
γ 角
119.95
°

组成

元素组成（原子分数）
组成信息
化学式
Dy6Se3SN2
Dy
6.00 · 50.0%
Se
3.00 · 25.0%
S
1.00 · 8.3%
N
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0368
eV/atom
形成能
-1.8676
eV/atom
校正后总能量
-80.5382
eV
原始总能量
-79.8747
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0832
eV
费米能级态密度
4.2718
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Dy2SeS Dy4SN3 DySe

计算时间

2022-06-28 05:47:12.440587

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: agm004635707).

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 agm004635707
data_agm004635707
_cell_length_a     6.54196
_cell_length_b     6.54196
_cell_length_c     6.89267
_cell_angle_alpha  99.10951
_cell_angle_beta   99.10951
_cell_angle_gamma  119.95166
_cell_volume       242.45879
_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 0.93149 0.57548 0.79425 1.00000
  Dy2 Dy 0.71152 0.71152 0.20222 1.00000
  Dy3 Dy 0.06851 0.42452 0.20575 1.00000
  Dy4 Dy 0.57548 0.93149 0.79425 1.00000
  Dy5 Dy 0.28848 0.28848 0.79778 1.00000
  Dy6 Dy 0.42452 0.06851 0.20575 1.00000
  Se1 Se 0.16053 0.83947 0.50000 1.00000
  Se2 Se 0.83947 0.16053 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  N1 N 0.33281 0.66719 0.00000 1.00000
  N2 N 0.66719 0.33281 0.00000 1.00000
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