导航

HEAS Data Platform · 材料科学计算数据库

CeGaSn

Alexandria ALEX

Alex-ID: agm005656825 · 空间群: P6_3/mmc (#194)

基础信息

化学式
CeGaSn
Alex-ID
agm005656825
元素数
3
位点数
6
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
151.00
ų
晶胞参数 a
4.6166
Å
晶胞参数 b
4.5601
Å
晶胞参数 c
8.3169
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.41
°

组成

元素组成(原子分数)
组成信息
化学式
CeGaSn
Ce
2.00 · 33.3%
Ga
2.00 · 33.3%
Sn
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1072
eV/atom
形成能
-0.4846
eV/atom
校正后总能量
-28.8395
eV
原始总能量
-28.8395
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
12.9274
总磁矩
1.9905
μB

其他信息

原型 ID

ABC_1_spg63

分解产物

CeGa2 CeSn2

计算时间

2023-06-17 10:24:31.351886

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: agm005656825).

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 agm005656825
data_agm005656825
_cell_length_a     4.61663
_cell_length_b     4.56011
_cell_length_c     8.31695
_cell_angle_alpha  89.99993
_cell_angle_beta   90.00013
_cell_angle_gamma  120.41088
_cell_volume       151.00182
_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 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.66916 0.83832 0.25000 1.00000
  Ga2 Ga 0.33084 0.16168 0.75000 1.00000
  Sn1 Sn 0.66603 0.83206 0.75000 1.00000
  Sn2 Sn 0.33397 0.16794 0.25000 1.00000
获取直接链接