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HoZr(WN3)2

Alexandria ALEX

Alex-ID: agm017288674 · 空间群: C2/c (#15)

基础信息

化学式
HoZr(WN3)2
Alex-ID
agm017288674
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
300.67
ų
晶胞参数 a
7.3481
Å
晶胞参数 b
7.3481
Å
晶胞参数 c
6.0998
Å
α 角
73.18
°
β 角
106.82
°
γ 角
99.33
°

组成

元素组成(原子分数)
组成信息
化学式
HoZr(WN3)2
Ho
2.00 · 10.0%
Zr
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
0.0522
eV/atom
形成能
-1.1329
eV/atom
校正后总能量
-196.1538
eV
原始总能量
-196.1538
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
8.4311
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D6_83_spg5

分解产物

Zr3WN6 W2N3 HoWN3

计算时间

2024-12-03 13:26:42

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: agm017288674).

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 agm017288674
data_agm017288674
_cell_length_a     7.34812
_cell_length_b     7.34812
_cell_length_c     6.09983
_cell_angle_alpha  73.17686
_cell_angle_beta   106.82314
_cell_angle_gamma  99.32764
_cell_volume       300.66690
_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 0.71970 0.71970 0.25000 1.00000
  Ho2 Ho 0.28030 0.28030 0.75000 1.00000
  Zr1 Zr 0.08972 0.08972 0.25000 1.00000
  Zr2 Zr 0.91028 0.91028 0.75000 1.00000
  W1 W 0.20001 0.62046 0.27189 1.00000
  W2 W 0.62046 0.20001 0.22811 1.00000
  W3 W 0.79999 0.37954 0.72811 1.00000
  W4 W 0.37954 0.79999 0.77189 1.00000
  N1 N 0.00705 0.79553 0.14879 1.00000
  N2 N 0.79553 0.00705 0.35121 1.00000
  N3 N 0.99295 0.20447 0.85121 1.00000
  N4 N 0.20447 0.99295 0.64879 1.00000
  N5 N 0.11573 0.36759 0.31394 1.00000
  N6 N 0.36759 0.11573 0.18606 1.00000
  N7 N 0.88427 0.63241 0.68606 1.00000
  N8 N 0.63241 0.88427 0.81394 1.00000
  N9 N 0.38257 0.66972 0.08829 1.00000
  N10 N 0.66972 0.38257 0.41171 1.00000
  N11 N 0.61743 0.33028 0.91171 1.00000
  N12 N 0.33028 0.61743 0.58829 1.00000
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