CeCu(WO4)2

Alexandria ALEX

Alex-ID: agm005259256 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CeCu(WO4)2

Alex-ID

agm005259256

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

331.63

Å³

晶胞参数 a

7.2945

晶胞参数 b

7.5113

晶胞参数 c

7.6383

α 角

114.42

β 角

115.75

γ 角

91.81

组成

元素组成（原子分数）

组成信息

化学式

CeCu(WO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1037

eV/atom

形成能

-2.3241

eV/atom

校正后总能量

-207.1089

原始总能量

-178.4683

电子结构

间接带隙

0.0161

直接带隙

0.0418

费米能级态密度

10.5741

总磁矩

2.0069

μB

其他信息

原型 ID

ABC2D8_56_spg2

分解产物

WO3 CeO2 Cu

计算时间

2023-05-10 03:34:11.366956

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: agm005259256).

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 agm005259256
data_agm005259256
_cell_length_a     7.29445
_cell_length_b     7.51132
_cell_length_c     7.63831
_cell_angle_alpha  114.42469
_cell_angle_beta   115.74932
_cell_angle_gamma  91.81410
_cell_volume       331.63113
_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
  Ce1 Ce 0.18284 0.28607 0.46334 1.00000
  Ce2 Ce 0.81716 0.71393 0.53666 1.00000
  Cu1 Cu 0.22321 0.66733 0.95380 1.00000
  Cu2 Cu 0.77679 0.33267 0.04620 1.00000
  W1 W 0.27202 0.29460 0.03985 1.00000
  W2 W 0.72798 0.70540 0.96015 1.00000
  W3 W 0.64809 0.10198 0.29085 1.00000
  W4 W 0.35191 0.89802 0.70915 1.00000
  O1 O 0.19924 0.36129 0.81328 1.00000
  O2 O 0.80076 0.63871 0.18672 1.00000
  O3 O 0.46673 0.53439 0.26857 1.00000
  O4 O 0.53327 0.46561 0.73143 1.00000
  O5 O 0.85905 0.00879 0.19950 1.00000
  O6 O 0.14095 0.99121 0.80050 1.00000
  O7 O 0.70628 0.00397 0.48141 1.00000
  O8 O 0.29372 0.99603 0.51859 1.00000
  O9 O 0.17385 0.63887 0.54819 1.00000
  O10 O 0.82615 0.36113 0.45181 1.00000
  O11 O 0.47629 0.82589 0.00267 1.00000
  O12 O 0.52371 0.17411 0.99733 1.00000
  O13 O 0.05079 0.30846 0.09705 1.00000
  O14 O 0.94921 0.69154 0.90295 1.00000
  O15 O 0.38610 0.17076 0.25907 1.00000
  O16 O 0.61390 0.82924 0.74093 1.00000

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