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Ce4Pr4Se4O7

Alexandria ALEX

Alex-ID: agm018012014 · 空间群: Cm (#8)

基础信息

化学式
Ce4Pr4Se4O7
Alex-ID
agm018012014
元素数
4
位点数
19
空间群
Cm (#8)
晶系
monoclinic
体积
397.41
ų
晶胞参数 a
8.0533
Å
晶胞参数 b
8.0533
Å
晶胞参数 c
9.9350
Å
α 角
52.56
°
β 角
127.44
°
γ 角
120.02
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4Pr4Se4O7
Ce
4.00 · 21.1%
Pr
4.00 · 21.1%
Se
4.00 · 21.1%
O
7.00 · 36.8%

能量与稳定性

凸包上方能量
0.0343
eV/atom
形成能
-3.0713
eV/atom
校正后总能量
-149.8951
eV
原始总能量
-144.9791
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
19.6361
总磁矩
4.0591
μB

其他信息

原型 ID

A4B4C4D7_0_spg8

分解产物

Ce2SeO2 CeO CePr4Se5 Pr2SeO2

计算时间

2025-04-01 13:18:11

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: agm018012014).

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 agm018012014
data_agm018012014
_cell_length_a     8.05329
_cell_length_b     8.05329
_cell_length_c     9.93500
_cell_angle_alpha  52.56331
_cell_angle_beta   127.43669
_cell_angle_gamma  120.01884
_cell_volume       397.40710
_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 0.69181 0.80798 0.21684 1.00000
  Ce2 Ce 0.19202 0.30819 0.21684 1.00000
  Ce3 Ce 0.69873 0.30127 0.23146 1.00000
  Ce4 Ce 0.19126 0.80874 0.21594 1.00000
  Pr1 Pr 0.81532 0.18468 0.79720 1.00000
  Pr2 Pr 0.30846 0.69154 0.79518 1.00000
  Pr3 Pr 0.30842 0.17452 0.79440 1.00000
  Pr4 Pr 0.82548 0.69158 0.79440 1.00000
  Se1 Se 0.50263 0.99013 0.51139 1.00000
  Se2 Se 0.00987 0.49737 0.51139 1.00000
  Se3 Se 0.50253 0.49747 0.50769 1.00000
  Se4 Se 0.00208 0.99792 0.50235 1.00000
  O1 O 0.98749 0.01251 0.14076 1.00000
  O2 O 0.48973 0.51027 0.13455 1.00000
  O3 O 0.97227 0.51109 0.13413 1.00000
  O4 O 0.48891 0.02773 0.13413 1.00000
  O5 O 0.53155 0.97284 0.89086 1.00000
  O6 O 0.02716 0.46845 0.89086 1.00000
  O7 O 0.02685 0.97315 0.88927 1.00000
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