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Er2InN3

Alexandria ALEX

Alex-ID: agm020520249 · 空间群: C2/m (#12)

基础信息

化学式
Er2InN3
Alex-ID
agm020520249
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
166.56
ų
晶胞参数 a
5.9075
Å
晶胞参数 b
5.9075
Å
晶胞参数 c
5.8548
Å
α 角
80.22
°
β 角
99.78
°
γ 角
60.07
°

组成

元素组成(原子分数)
组成信息
化学式
Er2InN3
Er
4.00 · 33.3%
In
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0719
eV/atom
形成能
-1.2682
eV/atom
校正后总能量
-86.7236
eV
原始总能量
-86.7236
eV

电子结构

间接带隙
1.5682
eV
直接带隙
1.5682
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2512_spg10

分解产物

InN ErN

计算时间

2025-04-14 04:59:19

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: agm020520249).

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 agm020520249
data_agm020520249
_cell_length_a     5.90751
_cell_length_b     5.90751
_cell_length_c     5.85476
_cell_angle_alpha  80.21739
_cell_angle_beta   99.78261
_cell_angle_gamma  60.07274
_cell_volume       166.56489
_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 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.83198 0.83198 0.00000 1.00000
  Er4 Er 0.16802 0.16802 0.00000 1.00000
  In1 In 0.66590 0.66590 0.50000 1.00000
  In2 In 0.33410 0.33410 0.50000 1.00000
  N1 N 0.75374 0.24626 0.75230 1.00000
  N2 N 0.24626 0.75374 0.24770 1.00000
  N3 N 0.08431 0.58551 0.75558 1.00000
  N4 N 0.41449 0.91569 0.75558 1.00000
  N5 N 0.58551 0.08431 0.24442 1.00000
  N6 N 0.91569 0.41449 0.24442 1.00000
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