NdZr(WN3)2

Alexandria ALEX

Alex-ID: agm016897283 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

NdZr(WN3)2

Alex-ID

agm016897283

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

324.12

Å³

晶胞参数 a

6.4584

晶胞参数 b

7.5342

晶胞参数 c

7.5358

α 角

80.04

β 角

70.27

γ 角

70.24

组成

元素组成（原子分数）

组成信息

化学式

NdZr(WN3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0916

eV/atom

形成能

-1.0555

eV/atom

校正后总能量

-194.9937

原始总能量

-194.9937

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

7.0234

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_572_spg15

分解产物

Zr3WN6 W2N3 NdWN3

计算时间

2025-01-15 05:38:36

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: agm016897283).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm016897283
data_agm016897283
_cell_length_a     6.45842
_cell_length_b     7.53423
_cell_length_c     7.53581
_cell_angle_alpha  80.04028
_cell_angle_beta   70.26729
_cell_angle_gamma  70.24299
_cell_volume       324.11934
_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
  Nd1 Nd 0.74997 0.89651 0.10344 1.00000
  Nd2 Nd 0.25003 0.10349 0.89656 1.00000
  Zr1 Zr 0.75006 0.27068 0.72930 1.00000
  Zr2 Zr 0.24994 0.72932 0.27070 1.00000
  W1 W 0.67193 0.37203 0.21816 1.00000
  W2 W 0.82807 0.78181 0.62792 1.00000
  W3 W 0.32807 0.62797 0.78184 1.00000
  W4 W 0.17193 0.21819 0.37208 1.00000
  N1 N 0.81604 0.22658 0.00431 1.00000
  N2 N 0.68401 0.99565 0.77342 1.00000
  N3 N 0.18396 0.77342 0.99569 1.00000
  N4 N 0.31599 0.00435 0.22658 1.00000
  N5 N 0.63307 0.62209 0.14966 1.00000
  N6 N 0.86683 0.85030 0.37791 1.00000
  N7 N 0.36693 0.37791 0.85034 1.00000
  N8 N 0.13317 0.14970 0.62209 1.00000
  N9 N 0.84890 0.30732 0.39514 1.00000
  N10 N 0.65109 0.60485 0.69273 1.00000
  N11 N 0.15110 0.69268 0.60486 1.00000
  N12 N 0.34891 0.39515 0.30727 1.00000

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