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Ce4FeO10

Alexandria ALEX

Alex-ID: agm006010230 · 空间群: R-3m (#166)

基础信息

化学式
Ce4FeO10
Alex-ID
agm006010230
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
192.55
ų
晶胞参数 a
3.8396
Å
晶胞参数 b
3.8396
Å
晶胞参数 c
15.2437
Å
α 角
82.76
°
β 角
82.76
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4FeO10
Ce
4.00 · 26.7%
Fe
1.00 · 6.7%
O
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.1061
eV/atom
形成能
-3.3528
eV/atom
校正后总能量
-132.0722
eV
原始总能量
-122.3163
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.6792
总磁矩
3.9956
μB

其他信息

原型 ID

AB4C10_8_spg166

分解产物

CeO2 CeO4 Fe2O3

计算时间

2023-08-08 10:22:11.859300

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: agm006010230).

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 agm006010230
data_agm006010230
_cell_length_a     3.83959
_cell_length_b     3.83960
_cell_length_c     15.24374
_cell_angle_alpha  82.76497
_cell_angle_beta   82.76497
_cell_angle_gamma  59.99998
_cell_volume       192.55352
_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 0.39468 0.39468 0.81596 1.00000
  Ce2 Ce 0.79823 0.79823 0.60532 1.00000
  Ce3 Ce 0.20177 0.20177 0.39468 1.00000
  Ce4 Ce 0.60532 0.60532 0.18404 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.95608 0.95608 0.13176 1.00000
  O2 O 0.14914 0.14914 0.55258 1.00000
  O3 O 0.55272 0.55272 0.34183 1.00000
  O4 O 0.34160 0.34160 0.97519 1.00000
  O5 O 0.74563 0.74563 0.76311 1.00000
  O6 O 0.65840 0.65840 0.02481 1.00000
  O7 O 0.85086 0.85086 0.44742 1.00000
  O8 O 0.25437 0.25437 0.23689 1.00000
  O9 O 0.04392 0.04392 0.86824 1.00000
  O10 O 0.44728 0.44727 0.65817 1.00000
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