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Er8H3C4N

Alexandria ALEX

Alex-ID: agm006748876 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Er8H3C4N
Alex-ID
agm006748876
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
247.87
ų
晶胞参数 a
7.0149
Å
晶胞参数 b
7.0149
Å
晶胞参数 c
7.0149
Å
α 角
60.69
°
β 角
60.69
°
γ 角
60.69
°

组成

元素组成（原子分数）
组成信息
化学式
Er8H3C4N
Er
8.00 · 50.0%
H
3.00 · 18.8%
C
4.00 · 25.0%
N
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0135
eV/atom
形成能
-0.6595
eV/atom
校正后总能量
-101.6220
eV
原始总能量
-101.6220
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0589
eV
费米能级态密度
5.2728
总磁矩
0.0002
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Er6H2C3N Er3HC2 Er2C ErH2

计算时间

2024-03-15 16:18:45.019519

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: agm006748876).

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 agm006748876
data_agm006748876
_cell_length_a     7.01492
_cell_length_b     7.01492
_cell_length_c     7.01492
_cell_angle_alpha  60.68599
_cell_angle_beta   60.68599
_cell_angle_gamma  60.68599
_cell_volume       247.87140
_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 0.74904 0.74904 0.26709 1.00000
  Er2 Er 0.74904 0.26709 0.74904 1.00000
  Er3 Er 0.74163 0.74163 0.74163 1.00000
  Er4 Er 0.26709 0.74904 0.74904 1.00000
  Er5 Er 0.73291 0.25096 0.25096 1.00000
  Er6 Er 0.25837 0.25837 0.25837 1.00000
  Er7 Er 0.25096 0.73291 0.25096 1.00000
  Er8 Er 0.25096 0.25096 0.73291 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.50000 1.00000
  C3 C 0.50000 0.00000 0.50000 1.00000
  C4 C 0.50000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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