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Ce4Sb5O

Alexandria ALEX

Alex-ID: agm003655596 · 空间群: C2/m (#12)

基础信息

化学式
Ce4Sb5O
Alex-ID
agm003655596
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
279.08
ų
晶胞参数 a
4.2761
Å
晶胞参数 b
7.9379
Å
晶胞参数 c
8.8934
Å
α 角
72.79
°
β 角
103.91
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4Sb5O
Ce
4.00 · 40.0%
Sb
5.00 · 50.0%
O
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.4030
eV/atom
形成能
-1.0053
eV/atom
校正后总能量
-59.3590
eV
原始总能量
-58.6567
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
22.7691
总磁矩
3.1857
μB

其他信息

原型 ID

AB4C5_201_spg12

分解产物

Ce3Sb4 CeSb2 Ce2SbO2

计算时间

2022-04-07 19:05:29.266389

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: agm003655596).

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 agm003655596
data_agm003655596
_cell_length_a     4.27614
_cell_length_b     7.93794
_cell_length_c     8.89344
_cell_angle_alpha  72.79268
_cell_angle_beta   103.91071
_cell_angle_gamma  90.00000
_cell_volume       279.08248
_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
  Ce1 Ce 0.36782 0.93564 0.73564 1.00000
  Ce2 Ce 0.03846 0.77553 0.07693 1.00000
  Ce3 Ce 0.63218 0.06436 0.26436 1.00000
  Ce4 Ce 0.96154 0.22447 0.92307 1.00000
  Sb1 Sb 0.85797 0.63595 0.71594 1.00000
  Sb2 Sb 0.78474 0.22164 0.56948 1.00000
  Sb3 Sb 0.21526 0.77836 0.43052 1.00000
  Sb4 Sb 0.50000 0.50000 0.00000 1.00000
  Sb5 Sb 0.14203 0.36405 0.28406 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
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