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HfPN3

Alexandria ALEX

Alex-ID: agm059477552 · 空间群: C2/c (#15)

基础信息

化学式
HfPN3
Alex-ID
agm059477552
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
219.31
ų
晶胞参数 a
6.5985
Å
晶胞参数 b
6.5985
Å
晶胞参数 c
5.2483
Å
α 角
78.80
°
β 角
101.20
°
γ 角
96.18
°

组成

元素组成(原子分数)
组成信息
化学式
HfPN3
Hf
4.00 · 20.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.2707
eV/atom
校正后总能量
-182.2967
eV
原始总能量
-182.2967
eV

电子结构

间接带隙
2.4159
eV
直接带隙
2.8636
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4814_spg15

分解产物

HfPN3

计算时间

2025-03-01 09:00:04

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: agm059477552).

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 agm059477552
data_agm059477552
_cell_length_a     6.59851
_cell_length_b     6.59851
_cell_length_c     5.24834
_cell_angle_alpha  78.80023
_cell_angle_beta   101.19977
_cell_angle_gamma  96.18084
_cell_volume       219.31197
_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
  Hf1 Hf 0.17434 0.17434 0.75000 1.00000
  Hf2 Hf 0.82566 0.82566 0.25000 1.00000
  Hf3 Hf 0.60234 0.60234 0.75000 1.00000
  Hf4 Hf 0.39766 0.39766 0.25000 1.00000
  P1 P 0.88376 0.30268 0.24445 1.00000
  P2 P 0.30268 0.88376 0.25555 1.00000
  P3 P 0.11624 0.69732 0.75555 1.00000
  P4 P 0.69732 0.11624 0.74445 1.00000
  N1 N 0.62842 0.88415 0.86811 1.00000
  N2 N 0.88415 0.62842 0.63189 1.00000
  N3 N 0.37158 0.11585 0.13189 1.00000
  N4 N 0.11585 0.37158 0.36811 1.00000
  N5 N 0.89049 0.17498 0.99472 1.00000
  N6 N 0.17498 0.89049 0.50528 1.00000
  N7 N 0.10951 0.82502 0.00528 1.00000
  N8 N 0.82502 0.10951 0.49472 1.00000
  N9 N 0.51542 0.27538 0.65439 1.00000
  N10 N 0.27538 0.51542 0.84561 1.00000
  N11 N 0.48458 0.72462 0.34561 1.00000
  N12 N 0.72462 0.48458 0.15439 1.00000
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