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Ce2Mn2Se2O3

Alexandria ALEX

Alex-ID: agm005504196 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ce2Mn2Se2O3
Alex-ID
agm005504196
元素数
4
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
161.50
ų
晶胞参数 a
9.8134
Å
晶胞参数 b
9.8134
Å
晶胞参数 c
9.8134
Å
α 角
155.57
°
β 角
155.57
°
γ 角
34.82
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2Mn2Se2O3
Ce
2.00 · 22.2%
Mn
2.00 · 22.2%
Se
2.00 · 22.2%
O
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0802
eV/atom
形成能
-2.3331
eV/atom
校正后总能量
-73.0607
eV
原始总能量
-67.5921
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
14.7172
总磁矩
7.9972
μB

其他信息

原型 ID

A2B2C2D3_1_spg139

分解产物

Ce4Se3O4 Ce3SeO4 Mn4Se3O Mn

计算时间

2023-03-19 14:23:21.096679

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: agm005504196).

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 agm005504196
data_agm005504196
_cell_length_a     9.81338
_cell_length_b     9.81338
_cell_length_c     9.81338
_cell_angle_alpha  155.56762
_cell_angle_beta   155.56762
_cell_angle_gamma  34.82500
_cell_volume       161.50225
_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 0.31204 0.31204 0.00000 1.00000
  Ce2 Ce 0.68796 0.68796 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.89700 0.89700 0.00000 1.00000
  Se2 Se 0.10300 0.10300 0.00000 1.00000
  O1 O 0.75000 0.25000 0.50000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
  O3 O 0.50000 0.50000 0.00000 1.00000
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