导航

HEAS Data Platform · 材料科学计算数据库

Ce8SiH4

Alexandria ALEX

Alex-ID: agm097828325 · 空间群: P1 (#1)

基础信息

化学式
Ce8SiH4
Alex-ID
agm097828325
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
256.85
ų
晶胞参数 a
3.8009
Å
晶胞参数 b
8.2442
Å
晶胞参数 c
8.4835
Å
α 角
75.61
°
β 角
87.09
°
γ 角
86.54
°

组成

元素组成(原子分数)
组成信息
化学式
Ce8SiH4
Ce
8.00 · 61.5%
Si
1.00 · 7.7%
H
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1269
eV/atom
形成能
-0.2689
eV/atom
校正后总能量
-69.3484
eV
原始总能量
-69.3484
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
31.5395
总磁矩
4.3971
μB

其他信息

原型 ID

AB4C8_1159_spg6

分解产物

Ce5Si3H Ce CeH2

计算时间

2025-06-16 01:42:26

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: agm097828325).

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 agm097828325
data_agm097828325
_cell_length_a     3.80088
_cell_length_b     8.24417
_cell_length_c     8.48347
_cell_angle_alpha  75.61408
_cell_angle_beta   87.09476
_cell_angle_gamma  86.53975
_cell_volume       256.85043
_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 0.74381 0.08410 0.31563 1.00000
  Ce2 Ce 0.31991 0.45244 0.11200 1.00000
  Ce3 Ce 0.11173 0.70637 0.67157 1.00000
  Ce4 Ce 0.35567 0.11444 0.62517 1.00000
  Ce5 Ce 0.44460 0.77495 0.27014 1.00000
  Ce6 Ce 0.79233 0.49921 0.43507 1.00000
  Ce7 Ce 0.74851 0.34420 0.85305 1.00000
  Ce8 Ce 0.79687 0.84726 0.95388 1.00000
  Si1 Si 0.26653 0.09861 0.04033 1.00000
  H1 H 0.84111 0.10165 0.76704 1.00000
  H2 H 0.58298 0.62521 0.85120 1.00000
  H3 H 0.26036 0.41091 0.64960 1.00000
  H4 H 0.23559 0.94065 0.45532 1.00000
获取直接链接