SmCu(WO4)2

Alexandria ALEX

Alex-ID: agm005274156 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SmCu(WO4)2

Alex-ID

agm005274156

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

325.79

Å³

晶胞参数 a

7.2729

晶胞参数 b

7.4563

晶胞参数 c

7.5625

α 角

114.37

β 角

115.54

γ 角

91.90

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

0.0326

eV/atom

形成能

-2.3490

eV/atom

校正后总能量

-205.2868

原始总能量

-176.6461

电子结构

间接带隙

1.3990

直接带隙

1.4026

费米能级态密度

-0.0005

总磁矩

0.0859

μB

其他信息

原型 ID

ABC2D8_56_spg2

分解产物

WO3 CuO Sm2WO6 Cu

计算时间

2023-05-10 02:30:36.425175

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: agm005274156).

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 agm005274156
data_agm005274156
_cell_length_a     7.27291
_cell_length_b     7.45626
_cell_length_c     7.56246
_cell_angle_alpha  114.36676
_cell_angle_beta   115.53670
_cell_angle_gamma  91.89515
_cell_volume       325.78926
_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 0.18275 0.28498 0.46023 1.00000
  Sm2 Sm 0.81725 0.71502 0.53977 1.00000
  Cu1 Cu 0.77669 0.32998 0.04320 1.00000
  Cu2 Cu 0.22331 0.67002 0.95680 1.00000
  W1 W 0.72830 0.70381 0.96212 1.00000
  W2 W 0.35167 0.89649 0.70634 1.00000
  W3 W 0.27170 0.29619 0.03788 1.00000
  W4 W 0.64833 0.10351 0.29366 1.00000
  O1 O 0.53284 0.46481 0.73296 1.00000
  O2 O 0.46716 0.53519 0.26704 1.00000
  O3 O 0.05407 0.31001 0.10311 1.00000
  O4 O 0.94593 0.68999 0.89689 1.00000
  O5 O 0.19484 0.36002 0.80773 1.00000
  O6 O 0.80516 0.63998 0.19227 1.00000
  O7 O 0.82556 0.36235 0.45164 1.00000
  O8 O 0.17444 0.63765 0.54836 1.00000
  O9 O 0.61302 0.82927 0.73742 1.00000
  O10 O 0.38698 0.17073 0.26258 1.00000
  O11 O 0.47789 0.82605 0.00501 1.00000
  O12 O 0.52211 0.17395 0.99499 1.00000
  O13 O 0.14105 0.98999 0.80042 1.00000
  O14 O 0.85895 0.01001 0.19958 1.00000
  O15 O 0.28930 0.99542 0.51397 1.00000
  O16 O 0.71070 0.00458 0.48603 1.00000

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