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Dy2Zr3N4

Alexandria ALEX

Alex-ID: agm005690286 · 空间群: C2/m (#12)

基础信息

化学式
Dy2Zr3N4
Alex-ID
agm005690286
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
132.70
ų
晶胞参数 a
3.3152
Å
晶胞参数 b
5.7748
Å
晶胞参数 c
7.5969
Å
α 角
74.56
°
β 角
77.40
°
γ 角
73.32
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Zr3N4
Dy
2.00 · 22.2%
Zr
3.00 · 33.3%
N
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0507
eV/atom
形成能
-1.6772
eV/atom
校正后总能量
-81.7567
eV
原始总能量
-81.7567
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0864
eV
费米能级态密度
3.8484
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_761_spg12

分解产物

Dy2ZrN3 Zr2N

计算时间

2023-06-27 19:27:09.081586

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: agm005690286).

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 agm005690286
data_agm005690286
_cell_length_a     3.31524
_cell_length_b     5.77484
_cell_length_c     7.59690
_cell_angle_alpha  74.56430
_cell_angle_beta   77.39764
_cell_angle_gamma  73.31537
_cell_volume       132.70184
_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 0.60186 0.18790 0.60838 1.00000
  Dy2 Dy 0.39814 0.81210 0.39162 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.21203 0.39423 0.18172 1.00000
  Zr3 Zr 0.78797 0.60577 0.81828 1.00000
  N1 N 0.79854 0.11208 0.29081 1.00000
  N2 N 0.20146 0.88792 0.70919 1.00000
  N3 N 0.39766 0.29960 0.90507 1.00000
  N4 N 0.60234 0.70040 0.09493 1.00000
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