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Ho2ErN6

Alexandria ALEX

Alex-ID: agm097650596 · 空间群: Pm (#6)

基础信息

化学式
Ho2ErN6
Alex-ID
agm097650596
元素数
3
位点数
9
空间群
Pm (#6)
晶系
monoclinic
体积
130.18
ų
晶胞参数 a
3.7570
Å
晶胞参数 b
4.6919
Å
晶胞参数 c
7.4374
Å
α 角
90.10
°
β 角
96.81
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2ErN6
Ho
2.00 · 22.2%
Er
1.00 · 11.1%
N
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2257
eV/atom
形成能
-1.0763
eV/atom
校正后总能量
-71.1217
eV
原始总能量
-71.1217
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.5562
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1702_spg12

分解产物

HoEr4N5 Ho4ErN5 HoN6

计算时间

2025-04-08 13:36:42

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: agm097650596).

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 agm097650596
data_agm097650596
_cell_length_a     3.75705
_cell_length_b     4.69188
_cell_length_c     7.43736
_cell_angle_alpha  90.09522
_cell_angle_beta   96.80893
_cell_angle_gamma  90.00230
_cell_volume       130.17812
_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
  Ho1 Ho 0.00894 0.05470 0.09033 1.00000
  Ho2 Ho 0.05821 0.05603 0.56275 1.00000
  Er1 Er 0.55268 0.55525 0.29789 1.00000
  N1 N 0.43210 0.05553 0.87515 1.00000
  N2 N 0.20411 0.55604 0.54512 1.00000
  N3 N 0.03093 0.55489 0.13793 1.00000
  N4 N 0.97703 0.55626 0.65047 1.00000
  N5 N 0.59195 0.05534 0.32419 1.00000
  N6 N 0.64405 0.05596 0.76617 1.00000
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