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ZrCdWO6

Alexandria ALEX

Alex-ID: agm005076972 · 空间群: P4_2nm (#102)

基础信息

化学式
ZrCdWO6
Alex-ID
agm005076972
元素数
4
位点数
18
空间群
P4_2nm (#102)
晶系
tetragonal
体积
238.73
ų
晶胞参数 a
4.9614
Å
晶胞参数 b
4.9614
Å
晶胞参数 c
9.6980
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
ZrCdWO6
Zr
2.00 · 11.1%
Cd
2.00 · 11.1%
W
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0491
eV/atom
形成能
-2.5441
eV/atom
校正后总能量
-150.1426
eV
原始总能量
-133.0131
eV

电子结构

间接带隙
2.6004
eV
直接带隙
2.6004
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_13_spg102

分解产物

CdWO4 ZrO2

计算时间

2022-08-10 00:12:04.860309

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: agm005076972).

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 agm005076972
data_agm005076972
_cell_length_a     4.96145
_cell_length_b     4.96145
_cell_length_c     9.69801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.72592
_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 0.50000 0.50000 0.16903 1.00000
  Zr2 Zr 0.00000 0.00000 0.66903 1.00000
  Cd1 Cd 0.50000 0.50000 0.49831 1.00000
  Cd2 Cd 0.00000 0.00000 0.99831 1.00000
  W1 W 0.50000 0.50000 0.83289 1.00000
  W2 W 0.00000 0.00000 0.33289 1.00000
  O1 O 0.17822 0.82178 0.48884 1.00000
  O2 O 0.82178 0.17822 0.48884 1.00000
  O3 O 0.32178 0.32178 0.98884 1.00000
  O4 O 0.67822 0.67822 0.98884 1.00000
  O5 O 0.20118 0.79882 0.19337 1.00000
  O6 O 0.79882 0.20118 0.19337 1.00000
  O7 O 0.29882 0.29882 0.69337 1.00000
  O8 O 0.70118 0.70118 0.69337 1.00000
  O9 O 0.77763 0.22237 0.81767 1.00000
  O10 O 0.22237 0.77763 0.81767 1.00000
  O11 O 0.72237 0.72237 0.31767 1.00000
  O12 O 0.27763 0.27763 0.31767 1.00000
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