导航

HEAS Data Platform · 材料科学计算数据库

Ce4Fe2I5

Alexandria ALEX

Alex-ID: agm005684768 · 空间群: Immm (#71)

基础信息

化学式
Ce4Fe2I5
Alex-ID
agm005684768
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
374.31
ų
晶胞参数 a
4.3326
Å
晶胞参数 b
8.9045
Å
晶胞参数 c
10.8926
Å
α 角
114.13
°
β 角
101.47
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4Fe2I5
Ce
4.00 · 36.4%
Fe
2.00 · 18.2%
I
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1433
eV/atom
形成能
-0.7576
eV/atom
校正后总能量
-56.7451
eV
原始总能量
-56.7451
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
19.8641
总磁矩
2.8666
μB

其他信息

原型 ID

A2B4C5_397_spg12

分解产物

Ce2I5 CeFe

计算时间

2023-06-21 14:36:48.436599

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: agm005684768).

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 agm005684768
data_agm005684768
_cell_length_a     4.33259
_cell_length_b     8.90450
_cell_length_c     10.89262
_cell_angle_alpha  114.12571
_cell_angle_beta   101.47131
_cell_angle_gamma  90.00000
_cell_volume       374.30912
_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 0.65944 0.65944 0.31888 1.00000
  Ce2 Ce 0.00000 0.29195 0.00000 1.00000
  Ce3 Ce 0.34056 0.34056 0.68112 1.00000
  Ce4 Ce 1.00000 0.70805 1.00000 1.00000
  Fe1 Fe 0.55568 0.55568 0.11136 1.00000
  Fe2 Fe 0.44432 0.44432 0.88864 1.00000
  I1 I 0.16670 0.38830 0.33339 1.00000
  I2 I 0.83330 0.61170 0.66661 1.00000
  I3 I 0.16670 0.94510 0.33339 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.83330 0.05490 0.66661 1.00000
获取直接链接