SmWO5

Alexandria ALEX

Alex-ID: agm005290058 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

SmWO5

Alex-ID

agm005290058

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

448.04

Å³

晶胞参数 a

12.9556

晶胞参数 b

5.3922

晶胞参数 c

7.1830

α 角

63.23

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SmWO5

4.00 · 14.3%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.1363

eV/atom

形成能

-2.5958

eV/atom

校正后总能量

-242.5539

原始总能量

-211.1041

电子结构

间接带隙

0.7838

直接带隙

0.8054

费米能级态密度

-0.3900

总磁矩

4.2408

μB

其他信息

原型 ID

ABC5_62_spg14

分解产物

Sm2WO6 SmO9 WO3

计算时间

2023-05-12 04:25:37.179926

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: agm005290058).

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 agm005290058
data_agm005290058
_cell_length_a     12.95564
_cell_length_b     5.39222
_cell_length_c     7.18298
_cell_angle_alpha  63.23455
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.03645
_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 0.44565 0.63671 0.21117 1.00000
  Sm2 Sm 0.55435 0.36329 0.78883 1.00000
  Sm3 Sm 0.94565 0.36329 0.28883 1.00000
  Sm4 Sm 0.05435 0.63671 0.71117 1.00000
  W1 W 0.13963 0.86821 0.14380 1.00000
  W2 W 0.86037 0.13179 0.85620 1.00000
  W3 W 0.63963 0.13179 0.35620 1.00000
  W4 W 0.36037 0.86821 0.64380 1.00000
  O1 O 0.09455 0.54798 0.42023 1.00000
  O2 O 0.90545 0.45202 0.57977 1.00000
  O3 O 0.59455 0.45202 0.07977 1.00000
  O4 O 0.40545 0.54798 0.92023 1.00000
  O5 O 0.56511 0.00590 0.17561 1.00000
  O6 O 0.43489 0.99410 0.82439 1.00000
  O7 O 0.06511 0.99410 0.32439 1.00000
  O8 O 0.93489 0.00590 0.67561 1.00000
  O9 O 0.08299 0.64185 0.03818 1.00000
  O10 O 0.91701 0.35815 0.96182 1.00000
  O11 O 0.58299 0.35815 0.46182 1.00000
  O12 O 0.41701 0.64185 0.53818 1.00000
  O13 O 0.27695 0.82002 0.17683 1.00000
  O14 O 0.72305 0.17998 0.82317 1.00000
  O15 O 0.77695 0.17998 0.32317 1.00000
  O16 O 0.22305 0.82002 0.67683 1.00000
  O17 O 0.87538 0.79971 0.08774 1.00000
  O18 O 0.12462 0.20029 0.91226 1.00000
  O19 O 0.37538 0.20029 0.41226 1.00000
  O20 O 0.62462 0.79971 0.58774 1.00000

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