导航

HEAS Data Platform · 材料科学计算数据库

Ce8Ge5P

Alexandria ALEX

Alex-ID: agm006095652 · 空间群: I-4 (#82)

基础信息

化学式
Ce8Ge5P
Alex-ID
agm006095652
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
352.74
ų
晶胞参数 a
7.7097
Å
晶胞参数 b
7.7097
Å
晶胞参数 c
7.7097
Å
α 角
109.21
°
β 角
110.00
°
γ 角
109.21
°

组成

元素组成(原子分数)
组成信息
化学式
Ce8Ge5P
Ce
8.00 · 57.1%
Ge
5.00 · 35.7%
P
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.0100
eV/atom
形成能
-0.7845
eV/atom
校正后总能量
-86.9512
eV
原始总能量
-86.9512
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
37.6523
总磁矩
6.5298
μB

其他信息

原型 ID

AB5C8_86_spg82

分解产物

Ce4Ge3 Ce2Ge CeP

计算时间

2023-08-11 06:09:19.311651

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: agm006095652).

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 agm006095652
data_agm006095652
_cell_length_a     7.70967
_cell_length_b     7.70967
_cell_length_c     7.70967
_cell_angle_alpha  109.20764
_cell_angle_beta   109.99967
_cell_angle_gamma  109.20765
_cell_volume       352.74180
_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 0.12800 0.73831 0.01354 1.00000
  Ce2 Ce 0.98646 0.11445 0.72477 1.00000
  Ce3 Ce 0.77702 0.25673 0.38390 1.00000
  Ce4 Ce 0.61610 0.39313 0.87284 1.00000
  Ce5 Ce 0.47971 0.60687 0.22298 1.00000
  Ce6 Ce 0.61032 0.88555 0.87200 1.00000
  Ce7 Ce 0.27523 0.26169 0.38968 1.00000
  Ce8 Ce 0.12716 0.74327 0.52029 1.00000
  Ge1 Ge 0.99507 0.36777 0.11934 1.00000
  Ge2 Ge 0.88066 0.87573 0.24843 1.00000
  Ge3 Ge 0.75157 0.63223 0.62730 1.00000
  Ge4 Ge 0.50000 0.00000 0.50000 1.00000
  Ge5 Ge 0.37270 0.12427 0.00493 1.00000
  P1 P 0.25000 0.50000 0.75000 1.00000
获取直接链接