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Dy2HoEr3N6

Alexandria ALEX

Alex-ID: agm033201867 · 空间群: C2/m (#12)

基础信息

化学式
Dy2HoEr3N6
Alex-ID
agm033201867
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
173.84
ų
晶胞参数 a
7.7073
Å
晶胞参数 b
7.7073
Å
晶胞参数 c
6.8960
Å
α 角
77.07
°
β 角
102.93
°
γ 角
154.15
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2HoEr3N6
Dy
2.00 · 16.7%
Ho
1.00 · 8.3%
Er
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0030
eV/atom
形成能
-1.9354
eV/atom
校正后总能量
-98.4146
eV
原始总能量
-98.4146
eV

电子结构

间接带隙
0.0847
eV
直接带隙
0.3880
eV
费米能级态密度
0.5688
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_401_spg1

分解产物

Dy4HoN5 Dy4ErN5 HoEr4N5

计算时间

2025-01-18 15:20:02

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: agm033201867).

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 agm033201867
data_agm033201867
_cell_length_a     7.70734
_cell_length_b     7.70734
_cell_length_c     6.89597
_cell_angle_alpha  77.07383
_cell_angle_beta   102.92617
_cell_angle_gamma  154.15025
_cell_volume       173.84153
_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 0.83348 0.16652 0.66703 1.00000
  Dy2 Dy 0.16652 0.83348 0.33297 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.83354 0.16646 0.16655 1.00000
  Er3 Er 0.16646 0.83354 0.83345 1.00000
  N1 N 0.33321 0.66679 0.91836 1.00000
  N2 N 0.66592 0.33408 0.58494 1.00000
  N3 N 0.66679 0.33321 0.08164 1.00000
  N4 N 0.99938 0.00062 0.25042 1.00000
  N5 N 0.00062 0.99938 0.74958 1.00000
  N6 N 0.33408 0.66592 0.41506 1.00000
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