导航

HEAS Data Platform · 材料科学计算数据库

Ca4SnH2

Alexandria ALEX

Alex-ID: agm003453083 · 空间群: P1 (#1)

基础信息

化学式
Ca4SnH2
Alex-ID
agm003453083
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
367.63
ų
晶胞参数 a
6.9668
Å
晶胞参数 b
6.9799
Å
晶胞参数 c
8.8112
Å
α 角
111.89
°
β 角
111.19
°
γ 角
88.62
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4SnH2
Ca
8.00 · 57.1%
Sn
2.00 · 14.3%
H
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1018
eV/atom
形成能
-0.4837
eV/atom
校正后总能量
-43.7529
eV
原始总能量
-43.7529
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
7.1660
总磁矩
0.3295
μB

其他信息

原型 ID

AB2C4_1319_spg1

分解产物

Ca3SnH2 Ca

计算时间

2022-02-17 17:46:41.093353

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: agm003453083).

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 agm003453083
data_agm003453083
_cell_length_a     6.96684
_cell_length_b     6.97993
_cell_length_c     8.81118
_cell_angle_alpha  111.89314
_cell_angle_beta   111.19380
_cell_angle_gamma  88.61871
_cell_volume       367.63219
_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 0.05919 0.31596 0.35155 1.00000
  Ca2 Ca 0.44293 0.44185 0.16808 1.00000
  Ca3 Ca 0.81455 0.59981 0.63116 1.00000
  Ca4 Ca 0.66647 0.14798 0.83180 1.00000
  Ca5 Ca 0.51720 0.00322 0.32860 1.00000
  Ca6 Ca 0.10640 0.12407 0.69127 1.00000
  Ca7 Ca 0.38689 0.65079 0.83739 1.00000
  Ca8 Ca 0.92845 0.72641 0.18404 1.00000
  Sn1 Sn 0.35205 0.75959 0.50666 1.00000
  Sn2 Sn 0.10062 0.98859 0.00131 1.00000
  H1 H 0.40509 0.33968 0.88155 1.00000
  H2 H 0.57523 0.71186 0.12632 1.00000
  H3 H 0.79714 0.51683 0.32153 1.00000
  H4 H 0.09778 0.42336 0.63875 1.00000
获取直接链接