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Ca2ScWO6

Alexandria ALEX

Alex-ID: agm002298705 · 空间群: C2/m (#12)

基础信息

化学式
Ca2ScWO6
Alex-ID
agm002298705
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
126.98
ų
晶胞参数 a
5.7074
Å
晶胞参数 b
5.6201
Å
晶胞参数 c
5.6329
Å
α 角
60.21
°
β 角
59.54
°
γ 角
59.46
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2ScWO6
Sc
1.00 · 10.0%
Ca
2.00 · 20.0%
O
6.00 · 60.0%
W
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0280
eV/atom
形成能
-3.1711
eV/atom
校正后总能量
-84.7490
eV
原始总能量
-76.1842
eV

电子结构

间接带隙
1.9647
eV
直接带隙
2.0779
eV
费米能级态密度
0.0000
总磁矩
1.0000
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

CaWO4 Ca3WO6 Sc2O3 W

计算时间

2018-10-15 13:56:34

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: agm002298705).

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 agm002298705
data_agm002298705
_cell_length_a     5.70742
_cell_length_b     5.62006
_cell_length_c     5.63294
_cell_angle_alpha  60.20846
_cell_angle_beta   59.53540
_cell_angle_gamma  59.46022
_cell_volume       126.97860
_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
  Sc1 Sc 0.00001 0.50000 0.50000 1.00000
  Ca1 Ca 0.75068 0.22310 0.27591 1.00000
  Ca2 Ca 0.24935 0.77690 0.72408 1.00000
  O1 O 0.68715 0.81438 0.30631 1.00000
  O2 O 0.80667 0.18692 0.69252 1.00000
  O3 O 0.31288 0.18562 0.69369 1.00000
  O4 O 0.19336 0.81308 0.30747 1.00000
  O5 O 0.26250 0.34384 0.13062 1.00000
  O6 O 0.73753 0.65616 0.86938 1.00000
  W1 W 0.50001 0.00000 1.00000 1.00000
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