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Ce4Ge2Bi

Alexandria ALEX

Alex-ID: agm003457652 · 空间群: I-42d (#122)

基础信息

化学式
Ce4Ge2Bi
Alex-ID
agm003457652
元素数
3
位点数
14
空间群
I-42d (#122)
晶系
tetragonal
体积
386.96
ų
晶胞参数 a
7.9514
Å
晶胞参数 b
7.9514
Å
晶胞参数 c
7.9518
Å
α 角
109.95
°
β 角
109.92
°
γ 角
108.54
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4Ge2Bi
Ce
8.00 · 57.1%
Ge
4.00 · 28.6%
Bi
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0347
eV/atom
形成能
-0.6777
eV/atom
校正后总能量
-83.1901
eV
原始总能量
-83.1901
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
42.8966
总磁矩
8.3269
μB

其他信息

原型 ID

AB2C4_39_spg122

分解产物

Ce4Ge3 Ce2Ge Ce5GeBi3

计算时间

2022-03-01 00:16:16.711885

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: agm003457652).

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 agm003457652
data_agm003457652
_cell_length_a     7.95139
_cell_length_b     7.95141
_cell_length_c     7.95181
_cell_angle_alpha  109.94947
_cell_angle_beta   109.92374
_cell_angle_gamma  108.54053
_cell_volume       386.96074
_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 0.00951 0.26763 0.41306 1.00000
  Ce2 Ce 0.39540 0.48235 0.24182 1.00000
  Ce3 Ce 0.85456 0.59644 0.58693 1.00000
  Ce4 Ce 0.73237 0.14537 0.74193 1.00000
  Ce5 Ce 0.40343 0.99044 0.25805 1.00000
  Ce6 Ce 0.24050 0.15358 0.75817 1.00000
  Ce7 Ce 0.51769 0.75954 0.91298 1.00000
  Ce8 Ce 0.84654 0.60470 0.08702 1.00000
  Ge1 Ge 0.48954 0.37497 0.61446 1.00000
  Ge2 Ge 0.76042 0.87498 0.38551 1.00000
  Ge3 Ge 0.62504 0.23951 0.11454 1.00000
  Ge4 Ge 0.12499 0.51050 0.88548 1.00000
  Bi1 Bi 0.24998 0.74996 0.50002 1.00000
  Bi2 Bi 0.00001 0.00004 0.00001 1.00000
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