导航

HEAS Data Platform · 材料科学计算数据库

KSmCdWO6

Alexandria ALEX

Alex-ID: agm011293040 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式
KSmCdWO6
Alex-ID
agm011293040
元素数
5
位点数
20
空间群
P2_1 (#4)
晶系
monoclinic
体积
280.88
ų
晶胞参数 a
5.8721
Å
晶胞参数 b
5.6849
Å
晶胞参数 c
8.4143
Å
α 角
89.66
°
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
KSmCdWO6
K
2.00 · 10.0%
Sm
2.00 · 10.0%
Cd
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0103
eV/atom
形成能
-2.5182
eV/atom
校正后总能量
-149.2681
eV
原始总能量
-132.1386
eV

电子结构

间接带隙
3.4138
eV
直接带隙
3.5014
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE6_11_spg129

分解产物

CdO Sm2WO6 K2WO4

计算时间

2024-03-07 11:13:24.588382

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: agm011293040).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm011293040
data_agm011293040
_cell_length_a     5.87211
_cell_length_b     5.68492
_cell_length_c     8.41427
_cell_angle_alpha  89.65526
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.88425
_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
  K1 K 0.50741 0.25582 0.00258 1.00000
  K2 K 0.00741 0.74418 0.99742 1.00000
  Sm1 Sm 0.41695 0.24080 0.50163 1.00000
  Sm2 Sm 0.91695 0.75920 0.49837 1.00000
  Cd1 Cd 0.97169 0.24163 0.76031 1.00000
  Cd2 Cd 0.47169 0.75837 0.23969 1.00000
  W1 W 0.98378 0.26601 0.25833 1.00000
  W2 W 0.48378 0.73399 0.74167 1.00000
  O1 O 0.27880 0.41418 0.24024 1.00000
  O2 O 0.77880 0.58582 0.75976 1.00000
  O3 O 0.02345 0.35728 0.49359 1.00000
  O4 O 0.52345 0.64272 0.50641 1.00000
  O5 O 0.96642 0.20189 0.03935 1.00000
  O6 O 0.46642 0.79811 0.96065 1.00000
  O7 O 0.66853 0.01890 0.67435 1.00000
  O8 O 0.16853 0.98110 0.32565 1.00000
  O9 O 0.71603 0.07428 0.32384 1.00000
  O10 O 0.21603 0.92572 0.67616 1.00000
  O11 O 0.81855 0.55337 0.24640 1.00000
  O12 O 0.31855 0.44663 0.75360 1.00000
获取直接链接