导航

HEAS Data Platform · 材料科学计算数据库

CaSn(H3Au2)2

Alexandria ALEX

Alex-ID: agm090893079 · 空间群: Cm (#8)

基础信息

化学式
CaSn(H3Au2)2
Alex-ID
agm090893079
元素数
4
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
176.91
ų
晶胞参数 a
5.5665
Å
晶胞参数 b
5.2249
Å
晶胞参数 c
7.3677
Å
α 角
96.73
°
β 角
77.29
°
γ 角
122.19
°

组成

元素组成(原子分数)
组成信息
化学式
CaSn(H3Au2)2
Ca
1.00 · 8.3%
Sn
1.00 · 8.3%
H
6.00 · 50.0%
Au
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1914
eV/atom
形成能
-0.0550
eV/atom
校正后总能量
-39.2131
eV
原始总能量
-39.2131
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0420
eV
费米能级态密度
1.6808
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D6_85_spg12

分解产物

CaAu6 CaH10 SnAu H6Au

计算时间

2025-05-28 02:35:02

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: agm090893079).

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 agm090893079
data_agm090893079
_cell_length_a     5.56648
_cell_length_b     5.22492
_cell_length_c     7.36770
_cell_angle_alpha  96.72942
_cell_angle_beta   77.28709
_cell_angle_gamma  122.18737
_cell_volume       176.90574
_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 0.97794 0.00001 0.95776 1.00000
  Sn1 Sn 0.81253 0.99996 0.44211 1.00000
  H1 H 0.38970 0.26157 0.22790 1.00000
  H2 H 0.41409 0.36243 0.71483 1.00000
  H3 H 0.12811 0.73847 0.22794 1.00000
  H4 H 0.05162 0.63753 0.71482 1.00000
  H5 H 0.57673 0.00003 0.25411 1.00000
  H6 H 0.43901 0.99999 0.92424 1.00000
  Au1 Au 0.76485 0.44294 0.22661 1.00000
  Au2 Au 0.39756 0.67167 0.79153 1.00000
  Au3 Au 0.32196 0.55703 0.22664 1.00000
  Au4 Au 0.72590 0.32838 0.79151 1.00000
获取直接链接