Dy2ErN3

Alexandria ALEX

Alex-ID: agm084465686 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Dy2ErN3

Alex-ID

agm084465686

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

350.99

Å³

晶胞参数 a

5.9894

晶胞参数 b

6.9177

晶胞参数 c

9.1496

α 角

79.11

β 角

77.40

γ 角

73.23

组成

元素组成（原子分数）

组成信息

化学式

Dy2ErN3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0008

eV/atom

形成能

-1.9170

eV/atom

校正后总能量

-196.5179

原始总能量

-196.5179

电子结构

间接带隙

0.0732

直接带隙

0.0732

费米能级态密度

0.5908

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_6525_spg2

分解产物

DyEr4N5 Dy4ErN5

计算时间

2025-03-17 15:55:05

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: agm084465686).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm084465686
data_agm084465686
_cell_length_a     5.98941
_cell_length_b     6.91768
_cell_length_c     9.14957
_cell_angle_alpha  79.11467
_cell_angle_beta   77.39951
_cell_angle_gamma  73.22522
_cell_volume       350.99000
_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 0.00001 0.24955 0.49998 1.00000
  Dy2 Dy 0.49944 0.58350 0.66766 1.00000
  Dy3 Dy 0.50056 0.41650 0.33234 1.00000
  Dy4 Dy 0.99999 0.75045 0.50002 1.00000
  Dy5 Dy 0.50025 0.91711 0.33213 1.00000
  Dy6 Dy 0.00053 0.58372 0.16561 1.00000
  Dy7 Dy 0.99947 0.41628 0.83439 1.00000
  Dy8 Dy 0.49975 0.08289 0.66787 1.00000
  Er1 Er 0.99939 0.91679 0.83433 1.00000
  Er2 Er 0.50051 0.24936 0.00013 1.00000
  Er3 Er 0.49949 0.75064 0.99987 1.00000
  Er4 Er 0.00061 0.08321 0.16567 1.00000
  N1 N 0.24883 0.91661 0.58488 1.00000
  N2 N 0.24981 0.75189 0.24794 1.00000
  N3 N 0.25017 0.41659 0.58341 1.00000
  N4 N 0.25136 0.58418 0.91733 1.00000
  N5 N 0.74983 0.58341 0.41659 1.00000
  N6 N 0.74864 0.41582 0.08267 1.00000
  N7 N 0.74985 0.91838 0.08161 1.00000
  N8 N 0.25015 0.08162 0.91839 1.00000
  N9 N 0.75117 0.08339 0.41512 1.00000
  N10 N 0.24959 0.24923 0.24803 1.00000
  N11 N 0.75019 0.24811 0.75206 1.00000
  N12 N 0.75041 0.75077 0.75197 1.00000

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