Cs2ZrSbO6

Alexandria ALEX

Alex-ID: agm004935697 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Cs2ZrSbO6

Alex-ID

agm004935697

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

304.90

Å³

晶胞参数 a

5.9945

晶胞参数 b

5.9946

晶胞参数 c

8.4847

α 角

90.00

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

Cs2ZrSbO6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.2295

eV/atom

形成能

-2.2204

eV/atom

校正后总能量

-132.6729

原始总能量

-124.2454

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.9074

总磁矩

2.1674

μB

其他信息

原型 ID

ABC2D6_260_spg225

分解产物

CsSbO3 Cs3SbO4 Cs2O5 ZrO2

计算时间

2022-08-01 07:22:46.608859

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: agm004935697).

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 agm004935697
data_agm004935697
_cell_length_a     5.99450
_cell_length_b     5.99463
_cell_length_c     8.48469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.89583
_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 0.50000 0.74980 0.25002 1.00000
  Cs2 Cs 0.00000 0.25020 0.75002 1.00000
  Cs3 Cs 0.50000 0.74980 0.74998 1.00000
  Cs4 Cs 0.00000 0.25020 0.24998 1.00000
  Zr1 Zr 0.00000 0.75020 0.50000 1.00000
  Zr2 Zr 0.50000 0.24980 0.00000 1.00000
  Sb1 Sb 0.50000 0.24984 0.50000 1.00000
  Sb2 Sb 0.00000 0.75016 0.00000 1.00000
  O1 O 0.50000 0.24976 0.25676 1.00000
  O2 O 0.50000 0.24976 0.74324 1.00000
  O3 O 0.00000 0.75024 0.24324 1.00000
  O4 O 0.00000 0.75024 0.75676 1.00000
  O5 O 0.25680 0.00668 0.50000 1.00000
  O6 O 0.74320 0.00668 0.50000 1.00000
  O7 O 0.25682 0.49304 0.50000 1.00000
  O8 O 0.74318 0.49304 0.50000 1.00000
  O9 O 0.75682 0.50696 0.00000 1.00000
  O10 O 0.24318 0.50696 0.00000 1.00000
  O11 O 0.24320 0.99332 0.00000 1.00000
  O12 O 0.75680 0.99332 0.00000 1.00000

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