Ca3Ce2Sb3O14

Alexandria ALEX

Alex-ID: agm009352479 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ca3Ce2Sb3O14

Alex-ID

agm009352479

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

301.25

Å³

晶胞参数 a

7.5552

晶胞参数 b

7.5552

晶胞参数 c

7.4646

α 角

60.06

β 角

60.06

γ 角

59.86

组成

元素组成（原子分数）

组成信息

化学式

Ca3Ce2Sb3O14

3.00 · 13.6%

2.00 · 9.1%

3.00 · 13.6%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0096

eV/atom

形成能

-2.9408

eV/atom

校正后总能量

-164.3536

原始总能量

-154.5215

电子结构

间接带隙

0.0033

直接带隙

0.0204

费米能级态密度

7.2239

总磁矩

1.0250

μB

其他信息

原型 ID

A2B3C3D14_12_spg12

分解产物

CaO CeO2 Ca2Sb2O7 Sb

计算时间

2024-08-25 00:04:02.470916

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: agm009352479).

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 agm009352479
data_agm009352479
_cell_length_a     7.55519
_cell_length_b     7.55519
_cell_length_c     7.46459
_cell_angle_alpha  60.05954
_cell_angle_beta   60.05954
_cell_angle_gamma  59.86416
_cell_volume       301.24729
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.68355 0.68355 0.54319 1.00000
  O2 O 0.31645 0.31645 0.45681 1.00000
  O3 O 0.36797 0.36797 0.87297 1.00000
  O4 O 0.63203 0.63203 0.12703 1.00000
  O5 O 0.90932 0.31446 0.45926 1.00000
  O6 O 0.09068 0.68554 0.54074 1.00000
  O7 O 0.68554 0.09068 0.54074 1.00000
  O8 O 0.31446 0.90932 0.45926 1.00000
  O9 O 0.09028 0.62742 0.17614 1.00000
  O10 O 0.90972 0.37258 0.82386 1.00000
  O11 O 0.37258 0.90972 0.82386 1.00000
  O12 O 0.62742 0.09028 0.17614 1.00000
  O13 O 0.90042 0.90042 0.82539 1.00000
  O14 O 0.09958 0.09958 0.17461 1.00000

获取直接链接