导航

HEAS Data Platform · 材料科学计算数据库

Ca6Sn2HN

Alexandria ALEX

Alex-ID: agm007196669 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Ca6Sn2HN
Alex-ID
agm007196669
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
240.10
ų
晶胞参数 a
6.9764
Å
晶胞参数 b
6.9764
Å
晶胞参数 c
6.9764
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca6Sn2HN
Ca
6.00 · 60.0%
Sn
2.00 · 20.0%
H
1.00 · 10.0%
N
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8410
eV/atom
校正后总能量
-39.6207
eV
原始总能量
-39.6207
eV

电子结构

间接带隙
0.4945
eV
直接带隙
0.4945
eV
费米能级态密度
-0.0283
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2155_spg8

分解产物

Ca6Sn2HN

计算时间

2024-07-21 11:10:51.265621

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: agm007196669).

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 agm007196669
data_agm007196669
_cell_length_a     6.97645
_cell_length_b     6.97645
_cell_length_c     6.97645
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       240.09783
_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 0.24059 0.75941 0.75941 1.00000
  Ca2 Ca 0.75941 0.75941 0.24059 1.00000
  Ca3 Ca 0.24059 0.75941 0.24059 1.00000
  Ca4 Ca 0.75941 0.24059 0.75941 1.00000
  Ca5 Ca 0.75941 0.24059 0.24059 1.00000
  Ca6 Ca 0.24059 0.24059 0.75941 1.00000
  Sn1 Sn 0.25000 0.25000 0.25000 1.00000
  Sn2 Sn 0.75000 0.75000 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
获取直接链接