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Ce2V(SeO)2

Alexandria ALEX

Alex-ID: agm004544444 · 空间群: C2/m (#12)

基础信息

化学式
Ce2V(SeO)2
Alex-ID
agm004544444
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
136.75
ų
晶胞参数 a
3.9050
Å
晶胞参数 b
6.1508
Å
晶胞参数 c
6.6569
Å
α 角
66.81
°
β 角
72.94
°
γ 角
71.49
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2V(SeO)2
Ce
2.00 · 28.6%
V
1.00 · 14.3%
Se
2.00 · 28.6%
O
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0758
eV/atom
形成能
-2.4482
eV/atom
校正后总能量
-55.0216
eV
原始总能量
-51.9350
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0115
eV
费米能级态密度
10.8070
总磁矩
5.0090
μB

其他信息

原型 ID

AB2C2D2_152_spg12

分解产物

Ce4Se3O4 V9Se8 Ce2SeO2

计算时间

2022-06-23 00:21:38.356281

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: agm004544444).

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 agm004544444
data_agm004544444
_cell_length_a     3.90497
_cell_length_b     6.15079
_cell_length_c     6.65690
_cell_angle_alpha  66.80945
_cell_angle_beta   72.94425
_cell_angle_gamma  71.49204
_cell_volume       136.74677
_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 0.18918 0.36266 0.25898 1.00000
  Ce2 Ce 0.81082 0.63734 0.74102 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.55822 0.19579 0.68778 1.00000
  Se2 Se 0.44178 0.80421 0.31222 1.00000
  O1 O 0.20381 0.67985 0.91253 1.00000
  O2 O 0.79619 0.32015 0.08747 1.00000
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