YEr2N3

Alexandria ALEX

Alex-ID: agm034731593 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

YEr2N3

Alex-ID

agm034731593

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

346.90

Å³

晶胞参数 a

11.4243

晶胞参数 b

10.8934

晶胞参数 c

5.9664

α 角

79.47

β 角

69.63

γ 角

30.89

组成

元素组成（原子分数）

组成信息

化学式

YEr2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0016

eV/atom

形成能

-1.9386

eV/atom

校正后总能量

-204.3105

原始总能量

-204.3105

电子结构

间接带隙

0.1269

直接带隙

0.1269

费米能级态密度

1.0927

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

ErN YN

计算时间

2024-11-02 04:26:30.711161

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: agm034731593).

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 agm034731593
data_agm034731593
_cell_length_a     11.42428
_cell_length_b     10.89340
_cell_length_c     5.96641
_cell_angle_alpha  79.47254
_cell_angle_beta   69.63248
_cell_angle_gamma  30.89498
_cell_volume       346.89605
_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
  Y1 Y 0.41661 0.41661 0.58339 1.00000
  Y2 Y 0.83339 0.83339 0.66661 1.00000
  Y3 Y 0.66661 0.66661 0.83339 1.00000
  Y4 Y 0.58339 0.58339 0.41661 1.00000
  Er1 Er 0.49975 0.49975 0.00025 1.00000
  Er2 Er 0.91686 0.91686 0.08314 1.00000
  Er3 Er 0.33314 0.33314 0.16686 1.00000
  Er4 Er 0.75025 0.75025 0.24975 1.00000
  Er5 Er 0.24975 0.24975 0.75025 1.00000
  Er6 Er 0.16686 0.16686 0.33314 1.00000
  Er7 Er 0.08314 0.08314 0.91686 1.00000
  Er8 Er 0.00025 0.00025 0.49975 1.00000
  N1 N 0.16729 0.66712 0.33017 1.00000
  N2 N 0.66712 0.16729 0.83542 1.00000
  N3 N 0.08271 0.58288 0.91983 1.00000
  N4 N 0.58288 0.08271 0.41458 1.00000
  N5 N 0.00264 0.49736 0.49736 1.00000
  N6 N 0.49736 0.00264 0.00264 1.00000
  N7 N 0.41458 0.91983 0.58288 1.00000
  N8 N 0.91983 0.41458 0.08271 1.00000
  N9 N 0.83542 0.33017 0.66712 1.00000
  N10 N 0.33017 0.83542 0.16729 1.00000
  N11 N 0.24736 0.75264 0.75264 1.00000
  N12 N 0.75264 0.24736 0.24736 1.00000

获取直接链接