导航

HEAS Data Platform · 材料科学计算数据库

CsGaSiO4

Alexandria ALEX

Alex-ID: agm005049129 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
CsGaSiO4
Alex-ID
agm005049129
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
267.18
ų
晶胞参数 a
5.1658
Å
晶胞参数 b
5.2695
Å
晶胞参数 c
11.2749
Å
α 角
90.00
°
β 角
119.48
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsGaSiO4
Cs
2.00 · 14.3%
Ga
2.00 · 14.3%
Si
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1044
eV/atom
形成能
-2.6198
eV/atom
校正后总能量
-94.9598
eV
原始总能量
-89.3415
eV

电子结构

间接带隙
3.1385
eV
直接带隙
3.1837
eV
费米能级态密度
0.0000
总磁矩
-0.1542
μB

其他信息

原型 ID

ABCD4_790_spg11

分解产物

CsGa11O17 Cs3GaSi2O7 Cs2Ga2Si3O10

计算时间

2022-07-16 09:47:50.676487

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: agm005049129).

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 agm005049129
data_agm005049129
_cell_length_a     5.16579
_cell_length_b     5.26953
_cell_length_c     11.27486
_cell_angle_alpha  90.00000
_cell_angle_beta   119.47974
_cell_angle_gamma  90.00000
_cell_volume       267.17984
_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
  Cs1 Cs 0.57926 0.75000 0.85785 1.00000
  Cs2 Cs 0.42074 0.25000 0.14215 1.00000
  Ga1 Ga 0.84003 0.75000 0.48008 1.00000
  Ga2 Ga 0.15997 0.25000 0.51992 1.00000
  Si1 Si 0.09383 0.75000 0.30914 1.00000
  Si2 Si 0.90617 0.25000 0.69086 1.00000
  O1 O 0.98914 0.48295 0.61063 1.00000
  O2 O 0.01086 0.98295 0.38937 1.00000
  O3 O 0.01086 0.51705 0.38937 1.00000
  O4 O 0.98914 0.01705 0.61063 1.00000
  O5 O 0.88434 0.75000 0.14915 1.00000
  O6 O 0.11566 0.25000 0.85085 1.00000
  O7 O 0.44735 0.75000 0.35791 1.00000
  O8 O 0.55265 0.25000 0.64209 1.00000
获取直接链接