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ZrW

Alexandria ALEX

Alex-ID: agm004450806 · 空间群: P4/mcc (#124)

基础信息

化学式
ZrW
Alex-ID
agm004450806
元素数
2
位点数
16
空间群
P4/mcc (#124)
晶系
tetragonal
体积
332.26
ų
晶胞参数 a
8.0420
Å
晶胞参数 b
8.0420
Å
晶胞参数 c
5.1374
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrW
Zr
8.00 · 50.0%
W
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.6043
eV/atom
形成能
0.4948
eV/atom
校正后总能量
-164.0945
eV
原始总能量
-164.0945
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
18.9233
总磁矩
0.0000
μB

其他信息

原型 ID

AB_2192_spg124

分解产物

ZrW2 Zr

计算时间

2022-05-30 14:40:18.199410

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: agm004450806).

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 agm004450806
data_agm004450806
_cell_length_a     8.04203
_cell_length_b     8.04203
_cell_length_c     5.13738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.25618
_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
  Zr1 Zr 0.92926 0.29442 0.00000 1.00000
  Zr2 Zr 0.92926 0.70558 0.50000 1.00000
  Zr3 Zr 0.07074 0.29442 0.50000 1.00000
  Zr4 Zr 0.07074 0.70558 0.00000 1.00000
  Zr5 Zr 0.70558 0.07074 0.50000 1.00000
  Zr6 Zr 0.70558 0.92926 0.00000 1.00000
  Zr7 Zr 0.29442 0.07074 0.00000 1.00000
  Zr8 Zr 0.29442 0.92926 0.50000 1.00000
  W1 W 0.71130 0.58453 0.00000 1.00000
  W2 W 0.71130 0.41547 0.50000 1.00000
  W3 W 0.28870 0.58453 0.50000 1.00000
  W4 W 0.28870 0.41547 0.00000 1.00000
  W5 W 0.41547 0.28870 0.50000 1.00000
  W6 W 0.41547 0.71130 0.00000 1.00000
  W7 W 0.58453 0.28870 0.00000 1.00000
  W8 W 0.58453 0.71130 0.50000 1.00000
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