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Ce4In2Se5O4

Alexandria ALEX

Alex-ID: agm009600973 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce4In2Se5O4
Alex-ID
agm009600973
元素数
4
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
339.47
ų
晶胞参数 a
11.4945
Å
晶胞参数 b
11.4945
Å
晶胞参数 c
7.7280
Å
α 角
80.31
°
β 角
80.31
°
γ 角
19.72
°

组成

元素组成（原子分数）
组成信息
化学式
Ce4In2Se5O4
Ce
4.00 · 26.7%
In
2.00 · 13.3%
Se
5.00 · 33.3%
O
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.0508
eV/atom
形成能
-2.3325
eV/atom
校正后总能量
-101.5485
eV
原始总能量
-98.7394
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0083
eV
费米能级态密度
16.8135
总磁矩
1.5653
μB

其他信息

原型 ID

A2B4C4D5_1_spg1

分解产物

Ce4Se3O4 InSe

计算时间

2024-03-31 12:43:44

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: agm009600973).

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 agm009600973
data_agm009600973
_cell_length_a     11.49448
_cell_length_b     11.49448
_cell_length_c     7.72803
_cell_angle_alpha  80.31261
_cell_angle_beta   80.31261
_cell_angle_gamma  19.72016
_cell_volume       339.46708
_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 0.69099 0.69099 0.40600 1.00000
  Ce2 Ce 0.69423 0.69423 0.90123 1.00000
  Ce3 Ce 0.30901 0.30901 0.59400 1.00000
  Ce4 Ce 0.30577 0.30577 0.09877 1.00000
  In1 In 0.99963 0.99963 0.76512 1.00000
  In2 In 0.00037 0.00037 0.23488 1.00000
  Se1 Se 0.87190 0.87190 0.30791 1.00000
  Se2 Se 0.87170 0.87170 0.82044 1.00000
  Se3 Se 0.12810 0.12810 0.69209 1.00000
  Se4 Se 0.12830 0.12830 0.17956 1.00000
  Se5 Se 0.50000 0.50000 0.50000 1.00000
  O1 O 0.24877 0.24877 0.37694 1.00000
  O2 O 0.25115 0.25115 0.87307 1.00000
  O3 O 0.75123 0.75123 0.62306 1.00000
  O4 O 0.74885 0.74885 0.12693 1.00000
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