GdCu(WO4)2

Alexandria ALEX

Alex-ID: agm005272201 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

GdCu(WO4)2

Alex-ID

agm005272201

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

315.42

Å³

晶胞参数 a

7.1583

晶胞参数 b

7.3796

晶胞参数 c

7.4720

α 角

113.65

β 角

116.13

γ 角

91.02

组成

元素组成（原子分数）

组成信息

化学式

GdCu(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

0.0393

eV/atom

形成能

-2.3402

eV/atom

校正后总能量

-223.7901

原始总能量

-195.1495

电子结构

间接带隙

1.0999

直接带隙

1.1239

费米能级态密度

-0.0200

总磁矩

13.8638

μB

其他信息

原型 ID

ABC2D8_56_spg2

分解产物

WO3 CuO Gd2WO6 Cu

计算时间

2023-05-10 03:07:50.645883

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: agm005272201).

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

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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 agm005272201
data_agm005272201
_cell_length_a     7.15831
_cell_length_b     7.37960
_cell_length_c     7.47195
_cell_angle_alpha  113.64621
_cell_angle_beta   116.13072
_cell_angle_gamma  91.01594
_cell_volume       315.41689
_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
  Gd1 Gd 0.81637 0.71510 0.54371 1.00000
  Gd2 Gd 0.18363 0.28490 0.45629 1.00000
  Cu1 Cu 0.26928 0.68556 0.06583 1.00000
  Cu2 Cu 0.73072 0.31444 0.93417 1.00000
  W1 W 0.34972 0.88862 0.70922 1.00000
  W2 W 0.65028 0.11138 0.29078 1.00000
  W3 W 0.74721 0.70825 0.98111 1.00000
  W4 W 0.25279 0.29175 0.01889 1.00000
  O1 O 0.61685 0.81600 0.73798 1.00000
  O2 O 0.38315 0.18400 0.26202 1.00000
  O3 O 0.48209 0.82843 0.01268 1.00000
  O4 O 0.51791 0.17157 0.98732 1.00000
  O5 O 0.13290 0.98063 0.79837 1.00000
  O6 O 0.86710 0.01937 0.20163 1.00000
  O7 O 0.29016 0.98585 0.50979 1.00000
  O8 O 0.70984 0.01415 0.49021 1.00000
  O9 O 0.18055 0.62861 0.55277 1.00000
  O10 O 0.81945 0.37139 0.44723 1.00000
  O11 O 0.82705 0.67040 0.22944 1.00000
  O12 O 0.17295 0.32960 0.77056 1.00000
  O13 O 0.97196 0.69662 0.92100 1.00000
  O14 O 0.02804 0.30338 0.07900 1.00000
  O15 O 0.44649 0.54498 0.23984 1.00000
  O16 O 0.55351 0.45502 0.76016 1.00000

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