Cd4Mo3WO16

Alexandria ALEX

Alex-ID: agm020908034 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Cd4Mo3WO16

Alex-ID

agm020908034

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

315.81

Å³

晶胞参数 a

7.8747

晶胞参数 b

7.8747

晶胞参数 c

5.1633

α 角

89.11

β 角

90.89

γ 角

80.62

组成

元素组成（原子分数）

组成信息

化学式

Cd4Mo3WO16

4.00 · 16.7%

3.00 · 12.5%

1.00 · 4.2%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0056

eV/atom

形成能

-1.9170

eV/atom

校正后总能量

-174.4801

原始总能量

-148.2995

电子结构

间接带隙

2.5399

直接带隙

2.5929

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

AB3C4D16_32_spg5

分解产物

CdWO4 CdMoO4

计算时间

2024-12-05 17:01:16

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: agm020908034).

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 agm020908034
data_agm020908034
_cell_length_a     7.87471
_cell_length_b     7.87471
_cell_length_c     5.16331
_cell_angle_alpha  89.10706
_cell_angle_beta   90.89294
_cell_angle_gamma  80.62433
_cell_volume       315.81344
_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
  Cd1 Cd 0.40160 0.90699 0.00141 1.00000
  Cd2 Cd 0.90699 0.40160 0.99859 1.00000
  Cd3 Cd 0.59710 0.09774 0.49792 1.00000
  Cd4 Cd 0.09774 0.59710 0.50208 1.00000
  Mo1 Mo 0.58828 0.58828 0.50000 1.00000
  Mo2 Mo 0.08814 0.08814 0.50000 1.00000
  Mo3 Mo 0.91014 0.91014 0.00000 1.00000
  W1 W 0.41452 0.41452 0.00000 1.00000
  O1 O 0.56148 0.80410 0.36746 1.00000
  O2 O 0.06183 0.30436 0.36665 1.00000
  O3 O 0.30436 0.06183 0.63335 1.00000
  O4 O 0.80410 0.56148 0.63254 1.00000
  O5 O 0.43820 0.19415 0.13402 1.00000
  O6 O 0.93589 0.69443 0.13588 1.00000
  O7 O 0.69443 0.93589 0.86412 1.00000
  O8 O 0.19415 0.43820 0.86598 1.00000
  O9 O 0.85024 0.05170 0.29858 1.00000
  O10 O 0.35038 0.55263 0.30335 1.00000
  O11 O 0.55263 0.35038 0.69665 1.00000
  O12 O 0.05170 0.85024 0.70142 1.00000
  O13 O 0.14835 0.94660 0.20100 1.00000
  O14 O 0.64867 0.44859 0.19548 1.00000
  O15 O 0.44859 0.64867 0.80452 1.00000
  O16 O 0.94660 0.14835 0.79900 1.00000

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