导航

HEAS Data Platform · 材料科学计算数据库

Ca2AgWO6

Alexandria ALEX

Alex-ID: agm005226969 · 空间群: P1 (#1)

基础信息

化学式
Ca2AgWO6
Alex-ID
agm005226969
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
146.39
ų
晶胞参数 a
3.3519
Å
晶胞参数 b
7.1997
Å
晶胞参数 c
7.0767
Å
α 角
111.21
°
β 角
101.63
°
γ 角
104.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2AgWO6
Ca
2.00 · 20.0%
Ag
1.00 · 10.0%
W
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.3765
eV/atom
形成能
-2.0733
eV/atom
校正后总能量
-70.2905
eV
原始总能量
-61.7258
eV

电子结构

间接带隙
1.9124
eV
直接带隙
2.0844
eV
费米能级态密度
0.0000
总磁矩
0.9831
μB

其他信息

原型 ID

ABC2D6_731_spg1

分解产物

AgO CaWO4 Ca3WO6

计算时间

2024-10-10 10:08:30

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: agm005226969).

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 agm005226969
data_agm005226969
_cell_length_a     3.35192
_cell_length_b     7.19965
_cell_length_c     7.07671
_cell_angle_alpha  111.20668
_cell_angle_beta   101.62851
_cell_angle_gamma  103.99849
_cell_volume       146.38666
_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
  Ca1 Ca 0.77036 0.56421 0.24117 1.00000
  Ca2 Ca 0.16413 0.01881 0.59676 1.00000
  Ag1 Ag 0.27406 0.58551 0.67763 1.00000
  W1 W 0.95591 0.07354 0.09869 1.00000
  O1 O 0.06752 0.32249 0.04480 1.00000
  O2 O 0.90641 0.87533 0.20847 1.00000
  O3 O 0.32025 0.96184 0.91325 1.00000
  O4 O 0.48388 0.75905 0.49046 1.00000
  O5 O 0.76010 0.25264 0.53817 1.00000
  O6 O 0.63352 0.23123 0.31320 1.00000
获取直接链接