Ca4Ce2Sb3O2

Alexandria ALEX

Alex-ID: agm004489609 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Ca4Ce2Sb3O2

Alex-ID

agm004489609

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

284.85

Å³

晶胞参数 a

4.7229

晶胞参数 b

4.7229

晶胞参数 c

13.1998

α 角

100.31

β 角

100.31

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ca4Ce2Sb3O2

4.00 · 36.4%

2.00 · 18.2%

3.00 · 27.3%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.0383

eV/atom

形成能

-1.8403

eV/atom

校正后总能量

-62.4029

原始总能量

-60.9983

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

12.8430

总磁矩

2.6688

μB

其他信息

原型 ID

A2B2C3D4_0_spg139

分解产物

CeO Ca4Sb2O CeSb

计算时间

2022-06-18 11:50:34.900503

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: agm004489609).

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 agm004489609
data_agm004489609
_cell_length_a     4.72287
_cell_length_b     4.72287
_cell_length_c     13.19976
_cell_angle_alpha  100.30569
_cell_angle_beta   100.30569
_cell_angle_gamma  90.00000
_cell_volume       284.84840
_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 0.41695 0.91695 0.83391 1.00000
  Ca2 Ca 0.91695 0.41695 0.83391 1.00000
  Ca3 Ca 0.08305 0.58305 0.16609 1.00000
  Ca4 Ca 0.58305 0.08305 0.16609 1.00000
  Ce1 Ce 0.30715 0.30715 0.61429 1.00000
  Ce2 Ce 0.69285 0.69285 0.38571 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.17696 0.17696 0.35392 1.00000
  Sb3 Sb 0.82304 0.82304 0.64608 1.00000
  O1 O 0.39708 0.39708 0.79416 1.00000
  O2 O 0.60292 0.60292 0.20584 1.00000

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