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HoHf(WN3)2

Alexandria ALEX

Alex-ID: agm016737819 · 空间群: C2/c (#15)

基础信息

化学式
HoHf(WN3)2
Alex-ID
agm016737819
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
295.48
ų
晶胞参数 a
7.3107
Å
晶胞参数 b
7.3107
Å
晶胞参数 c
6.0558
Å
α 角
73.20
°
β 角
106.80
°
γ 角
99.44
°

组成

元素组成(原子分数)
组成信息
化学式
HoHf(WN3)2
Ho
2.00 · 10.0%
Hf
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0571
eV/atom
形成能
-1.1693
eV/atom
校正后总能量
-199.6925
eV
原始总能量
-199.6925
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
8.2104
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D6_262_spg15

分解产物

Hf3N4 W2N3 HoWN3 N2

计算时间

2024-12-03 13:05:26

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: agm016737819).

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 agm016737819
data_agm016737819
_cell_length_a     7.31068
_cell_length_b     7.31068
_cell_length_c     6.05585
_cell_angle_alpha  73.20233
_cell_angle_beta   106.79767
_cell_angle_gamma  99.43762
_cell_volume       295.48428
_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 0.71923 0.71923 0.25000 1.00000
  Ho2 Ho 0.28077 0.28077 0.75000 1.00000
  Hf1 Hf 0.08896 0.08896 0.25000 1.00000
  Hf2 Hf 0.91104 0.91104 0.75000 1.00000
  W1 W 0.19821 0.61977 0.26558 1.00000
  W2 W 0.61977 0.19821 0.23442 1.00000
  W3 W 0.80179 0.38023 0.73442 1.00000
  W4 W 0.38023 0.80179 0.76558 1.00000
  N1 N 0.00717 0.79997 0.14481 1.00000
  N2 N 0.79997 0.00717 0.35519 1.00000
  N3 N 0.99283 0.20003 0.85519 1.00000
  N4 N 0.20003 0.99283 0.64481 1.00000
  N5 N 0.11259 0.36476 0.30905 1.00000
  N6 N 0.36476 0.11259 0.19095 1.00000
  N7 N 0.88741 0.63524 0.69095 1.00000
  N8 N 0.63524 0.88741 0.80905 1.00000
  N9 N 0.38233 0.66798 0.08239 1.00000
  N10 N 0.66798 0.38233 0.41761 1.00000
  N11 N 0.61767 0.33202 0.91761 1.00000
  N12 N 0.33202 0.61767 0.58239 1.00000
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