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CeScGe

Alexandria ALEX

Alex-ID: agm003200301 · 空间群: I4/mmm (#139)

基础信息

化学式
CeScGe
Alex-ID
agm003200301
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
146.11
ų
晶胞参数 a
8.5693
Å
晶胞参数 b
8.5693
Å
晶胞参数 c
8.5693
Å
α 角
151.16
°
β 角
151.16
°
γ 角
41.24
°

组成

元素组成(原子分数)
组成信息
化学式
CeScGe
Ce
2.00 · 33.3%
Sc
2.00 · 33.3%
Ge
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0542
eV/atom
形成能
-0.6261
eV/atom
校正后总能量
-37.5219
eV
原始总能量
-37.5219
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
14.3612
总磁矩
3.6022
μB

其他信息

原型 ID

ABC_27_spg139

分解产物

Sc5Ge3 Ce4ScGe3 Ce

计算时间

2021-12-03 05:17:47.428117

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: agm003200301).

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 agm003200301
data_agm003200301
_cell_length_a     8.56933
_cell_length_b     8.56933
_cell_length_c     8.56933
_cell_angle_alpha  151.15872
_cell_angle_beta   151.15872
_cell_angle_gamma  41.24315
_cell_volume       146.10903
_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 0.67908 0.67908 0.00000 1.00000
  Ce2 Ce 0.32092 0.32092 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.12317 0.12317 0.00000 1.00000
  Ge2 Ge 0.87683 0.87683 0.00000 1.00000
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