SmCu(WO4)2

Alexandria ALEX

Alex-ID: agm005233079 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SmCu(WO4)2

Alex-ID

agm005233079

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

324.96

Å³

晶胞参数 a

7.7868

晶胞参数 b

7.2640

晶胞参数 c

7.5414

α 角

113.44

β 角

119.90

γ 角

91.74

组成

元素组成（原子分数）

组成信息

化学式

SmCu(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

0.0294

eV/atom

形成能

-2.3522

eV/atom

校正后总能量

-205.3642

原始总能量

-176.7235

电子结构

间接带隙

1.8294

直接带隙

1.8318

费米能级态密度

0.0000

总磁矩

0.0820

μB

其他信息

原型 ID

ABC2D8_1036_spg2

分解产物

WO3 CuO Sm2WO6 Cu

计算时间

2023-05-10 05:32:38.324903

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: agm005233079).

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 agm005233079
data_agm005233079
_cell_length_a     7.78679
_cell_length_b     7.26405
_cell_length_c     7.54142
_cell_angle_alpha  113.44318
_cell_angle_beta   119.89728
_cell_angle_gamma  91.73861
_cell_volume       324.95631
_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
  Sm1 Sm 0.79761 0.75577 0.57758 1.00000
  Sm2 Sm 0.20239 0.24423 0.42242 1.00000
  Cu1 Cu 0.21173 0.68622 0.13944 1.00000
  Cu2 Cu 0.78827 0.31378 0.86056 1.00000
  W1 W 0.74045 0.72184 0.00539 1.00000
  W2 W 0.25955 0.27816 0.99461 1.00000
  W3 W 0.34660 0.86362 0.70180 1.00000
  W4 W 0.65340 0.13638 0.29820 1.00000
  O1 O 0.42437 0.55300 0.23592 1.00000
  O2 O 0.57563 0.44700 0.76408 1.00000
  O3 O 0.96628 0.75432 0.97605 1.00000
  O4 O 0.03372 0.24568 0.02395 1.00000
  O5 O 0.82021 0.68950 0.25811 1.00000
  O6 O 0.17979 0.31050 0.74189 1.00000
  O7 O 0.20390 0.58875 0.52164 1.00000
  O8 O 0.79610 0.41125 0.47836 1.00000
  O9 O 0.29206 0.95508 0.48979 1.00000
  O10 O 0.70794 0.04492 0.51021 1.00000
  O11 O 0.13966 0.94763 0.76658 1.00000
  O12 O 0.86034 0.05237 0.23342 1.00000
  O13 O 0.49538 0.82451 0.00773 1.00000
  O14 O 0.50462 0.17549 0.99227 1.00000
  O15 O 0.61241 0.82820 0.75216 1.00000
  O16 O 0.38759 0.17180 0.24784 1.00000

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