Er6In2N

Alexandria ALEX

Alex-ID: agm003501774 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Er6In2N

Alex-ID

agm003501774

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

234.13

Å³

晶胞参数 a

3.4897

晶胞参数 b

9.0372

晶胞参数 c

8.6910

α 角

121.33

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Er6In2N

6.00 · 66.7%

2.00 · 22.2%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.2197

eV/atom

形成能

-0.4963

eV/atom

校正后总能量

-45.3356

原始总能量

-45.3356

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.5227

总磁矩

0.0011

μB

其他信息

原型 ID

AB2C6_814_spg12

分解产物

Er2In Er3InN Er

计算时间

2022-03-10 09:20:46.701290

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: agm003501774).

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 agm003501774
data_agm003501774
_cell_length_a     3.48973
_cell_length_b     9.03717
_cell_length_c     8.69095
_cell_angle_alpha  121.32678
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.13123
_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
  Er1 Er 0.50000 0.60420 0.00000 1.00000
  Er2 Er 0.50000 0.42812 0.40615 1.00000
  Er3 Er 0.50000 0.02197 0.59385 1.00000
  Er4 Er 0.00000 0.26690 1.00000 1.00000
  Er5 Er 0.00000 0.79171 0.78732 1.00000
  Er6 Er 0.00000 0.00440 0.21268 1.00000
  In1 In 0.00000 0.34488 0.65820 1.00000
  In2 In 0.00000 0.68668 0.34180 1.00000
  N1 N 0.50000 0.85117 0.00000 1.00000

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