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CaCe2(SiAu)2

Alexandria ALEX

Alex-ID: agm004547149 · 空间群: R-3m (#166)

基础信息

化学式
CaCe2(SiAu)2
Alex-ID
agm004547149
元素数
4
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
153.78
ų
晶胞参数 a
4.3646
Å
晶胞参数 b
4.3646
Å
晶胞参数 c
9.6562
Å
α 角
76.94
°
β 角
76.94
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaCe2(SiAu)2
Ca
1.00 · 14.3%
Ce
2.00 · 28.6%
Si
2.00 · 28.6%
Au
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1525
eV/atom
形成能
-0.5892
eV/atom
校正后总能量
-35.3949
eV
原始总能量
-35.3949
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
8.7304
总磁矩
1.7181
μB

其他信息

原型 ID

AB2C2D2_139_spg166

分解产物

CeSiAu CaAu CeSi

计算时间

2022-06-23 01:29:13.336323

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: agm004547149).

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 agm004547149
data_agm004547149
_cell_length_a     4.36458
_cell_length_b     4.36458
_cell_length_c     9.65625
_cell_angle_alpha  76.93845
_cell_angle_beta   76.93845
_cell_angle_gamma  60.00000
_cell_volume       153.78309
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.14039 0.14039 0.57883 1.00000
  Ce2 Ce 0.85961 0.85961 0.42117 1.00000
  Si1 Si 0.74393 0.74393 0.76820 1.00000
  Si2 Si 0.25607 0.25607 0.23180 1.00000
  Au1 Au 0.59562 0.59562 0.21313 1.00000
  Au2 Au 0.40438 0.40438 0.78687 1.00000
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