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Hf3Np4TaN8

Alexandria ALEX

Alex-ID: agm044006178 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Hf3Np4TaN8
Alex-ID
agm044006178
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
204.98
ų
晶胞参数 a
6.7250
Å
晶胞参数 b
6.7250
Å
晶胞参数 c
6.7250
Å
α 角
57.96
°
β 角
57.96
°
γ 角
57.96
°

组成

元素组成（原子分数）
组成信息
化学式
Hf3Np4TaN8
Hf
3.00 · 18.8%
Np
4.00 · 25.0%
Ta
1.00 · 6.3%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0027
eV/atom
形成能
-1.5911
eV/atom
校正后总能量
-182.5532
eV
原始总能量
-182.5532
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
21.2491
总磁矩
13.1485
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

HfNpN2 Hf2Np3TaN6

计算时间

2024-12-31 13:28:00

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: agm044006178).

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 agm044006178
data_agm044006178
_cell_length_a     6.72497
_cell_length_b     6.72497
_cell_length_c     6.72497
_cell_angle_alpha  57.95715
_cell_angle_beta   57.95715
_cell_angle_gamma  57.95715
_cell_volume       204.97813
_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 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.00000 1.00000
  Np4 Np 0.50000 0.00000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  N1 N 0.73806 0.24431 0.73806 1.00000
  N2 N 0.73806 0.73806 0.24431 1.00000
  N3 N 0.75948 0.75948 0.75948 1.00000
  N4 N 0.24431 0.73806 0.73806 1.00000
  N5 N 0.75569 0.26194 0.26194 1.00000
  N6 N 0.24052 0.24052 0.24052 1.00000
  N7 N 0.26194 0.26194 0.75569 1.00000
  N8 N 0.26194 0.75569 0.26194 1.00000
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