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YHoN2

Alexandria ALEX

Alex-ID: agm073662236 · 空间群: C2 (#5)

基础信息

化学式
YHoN2
Alex-ID
agm073662236
元素数
3
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
176.38
ų
晶胞参数 a
6.0005
Å
晶胞参数 b
6.0005
Å
晶胞参数 c
5.9999
Å
α 角
80.41
°
β 角
99.59
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
YHoN2
Y
3.00 · 25.0%
Ho
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0004
eV/atom
形成能
-1.9062
eV/atom
校正后总能量
-103.7143
eV
原始总能量
-103.7143
eV

电子结构

间接带隙
0.4200
eV
直接带隙
0.9055
eV
费米能级态密度
0.0375
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_281_spg166

分解产物

Y4HoN5 YHo4N5

计算时间

2024-12-28 06:53:25

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: agm073662236).

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 agm073662236
data_agm073662236
_cell_length_a     6.00049
_cell_length_b     6.00049
_cell_length_c     5.99988
_cell_angle_alpha  80.40827
_cell_angle_beta   99.59173
_cell_angle_gamma  59.99561
_cell_volume       176.38465
_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 0.15360 0.15360 0.00000 1.00000
  Y2 Y 0.65374 0.65374 0.50000 1.00000
  Y3 Y 0.32056 0.32056 0.50000 1.00000
  Ho1 Ho 0.98687 0.98687 0.50000 1.00000
  Ho2 Ho 0.82061 0.82061 0.00000 1.00000
  Ho3 Ho 0.48714 0.48714 0.00000 1.00000
  N1 N 0.07074 0.57301 0.75085 1.00000
  N2 N 0.57301 0.07074 0.24915 1.00000
  N3 N 0.90215 0.40406 0.24926 1.00000
  N4 N 0.73738 0.23547 0.75069 1.00000
  N5 N 0.23547 0.73738 0.24931 1.00000
  N6 N 0.40406 0.90215 0.75074 1.00000
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