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HoNp2N3

Alexandria ALEX

Alex-ID: agm017649337 · 空间群: C2/m (#12)

基础信息

化学式
HoNp2N3
Alex-ID
agm017649337
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
174.54
ų
晶胞参数 a
5.9708
Å
晶胞参数 b
5.9708
Å
晶胞参数 c
5.9917
Å
α 角
80.42
°
β 角
99.58
°
γ 角
60.05
°

组成

元素组成(原子分数)
组成信息
化学式
HoNp2N3
Ho
2.00 · 16.7%
Np
4.00 · 33.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0219
eV/atom
形成能
-1.4863
eV/atom
校正后总能量
-126.4705
eV
原始总能量
-126.4705
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
21.9481
总磁矩
13.5146
μB

其他信息

原型 ID

AB2C3_23_spg12

分解产物

Ho5NpN6 NpN

计算时间

2025-04-15 07:30:16

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: agm017649337).

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 agm017649337
data_agm017649337
_cell_length_a     5.97076
_cell_length_b     5.97076
_cell_length_c     5.99169
_cell_angle_alpha  80.41676
_cell_angle_beta   99.58324
_cell_angle_gamma  60.05345
_cell_volume       174.54248
_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 0.66644 0.66644 0.50000 1.00000
  Ho2 Ho 0.33356 0.33356 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.83183 0.83183 0.00000 1.00000
  Np4 Np 0.16817 0.16817 0.00000 1.00000
  N1 N 0.75504 0.24496 0.75311 1.00000
  N2 N 0.24496 0.75504 0.24689 1.00000
  N3 N 0.08419 0.58677 0.75233 1.00000
  N4 N 0.41323 0.91581 0.75233 1.00000
  N5 N 0.58677 0.08419 0.24767 1.00000
  N6 N 0.91581 0.41323 0.24767 1.00000
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