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Ca2Si(H3Au)2

Alexandria ALEX

Alex-ID: agm006433701 · 空间群: C2/m (#12)

基础信息

化学式
Ca2Si(H3Au)2
Alex-ID
agm006433701
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
136.89
ų
晶胞参数 a
5.8351
Å
晶胞参数 b
5.8351
Å
晶胞参数 c
6.4733
Å
α 角
62.48
°
β 角
62.48
°
γ 角
45.89
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Si(H3Au)2
Ca
2.00 · 18.2%
Si
1.00 · 9.1%
H
6.00 · 54.5%
Au
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.2284
eV/atom
形成能
-0.2023
eV/atom
校正后总能量
-37.6457
eV
原始总能量
-37.6457
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0882
eV
费米能级态密度
0.8467
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_26_spg166

分解产物

Ca2(SiAu2)3 CaSiAu3 CaH2 SiH20

计算时间

2024-10-22 01:11:04.149649

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: agm006433701).

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 agm006433701
data_agm006433701
_cell_length_a     5.83509
_cell_length_b     5.83509
_cell_length_c     6.47326
_cell_angle_alpha  62.47839
_cell_angle_beta   62.47839
_cell_angle_gamma  45.89257
_cell_volume       136.89124
_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 0.71233 0.71233 0.26910 1.00000
  Ca2 Ca 0.28767 0.28767 0.73090 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  H1 H 0.80621 0.80621 0.84117 1.00000
  H2 H 0.60095 0.15165 0.34391 1.00000
  H3 H 0.84835 0.39905 0.65609 1.00000
  H4 H 0.39905 0.84835 0.65609 1.00000
  H5 H 0.15165 0.60095 0.34391 1.00000
  H6 H 0.19379 0.19379 0.15883 1.00000
  Au1 Au 0.98740 0.98740 0.74641 1.00000
  Au2 Au 0.01260 0.01260 0.25359 1.00000
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