导航

HEAS Data Platform · 材料科学计算数据库

CeI5

Alexandria ALEX

Alex-ID: agm010143348 · 空间群: P-1 (#2)

基础信息

化学式
CeI5
Alex-ID
agm010143348
元素数
2
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
581.91
ų
晶胞参数 a
7.3189
Å
晶胞参数 b
8.2908
Å
晶胞参数 c
9.7921
Å
α 角
90.96
°
β 角
93.43
°
γ 角
101.03
°

组成

元素组成(原子分数)
组成信息
化学式
CeI5
Ce
2.00 · 16.7%
I
10.00 · 83.3%

能量与稳定性

凸包上方能量
0.0706
eV/atom
形成能
-0.8542
eV/atom
校正后总能量
-37.6193
eV
原始总能量
-37.6193
eV

电子结构

间接带隙
0.0224
eV
直接带隙
0.0247
eV
费米能级态密度
12.8893
总磁矩
2.0942
μB

其他信息

原型 ID

AB5_1027_spg2

分解产物

CeI4 I

计算时间

2024-04-07 18:13:39

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: agm010143348).

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 agm010143348
data_agm010143348
_cell_length_a     7.31889
_cell_length_b     8.29080
_cell_length_c     9.79208
_cell_angle_alpha  90.95873
_cell_angle_beta   93.42999
_cell_angle_gamma  101.03457
_cell_volume       581.90748
_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 0.07687 0.03208 0.24528 1.00000
  Ce2 Ce 0.92313 0.96792 0.75472 1.00000
  I1 I 0.87565 0.76278 0.45939 1.00000
  I2 I 0.12435 0.23722 0.54061 1.00000
  I3 I 0.20380 0.20150 0.97579 1.00000
  I4 I 0.79620 0.79850 0.02421 1.00000
  I5 I 0.21290 0.73068 0.81880 1.00000
  I6 I 0.78710 0.26932 0.18120 1.00000
  I7 I 0.71247 0.24006 0.76009 1.00000
  I8 I 0.28753 0.75994 0.23991 1.00000
  I9 I 0.52745 0.75067 0.63497 1.00000
  I10 I 0.47255 0.24933 0.36503 1.00000
获取直接链接