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Ca2Mg4Sn3H2

Alexandria ALEX

Alex-ID: agm006293285 · 空间群: I4/mmm (#139)

基础信息

化学式
Ca2Mg4Sn3H2
Alex-ID
agm006293285
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
244.15
ų
晶胞参数 a
11.7626
Å
晶胞参数 b
11.7626
Å
晶胞参数 c
11.7626
Å
α 角
157.20
°
β 角
157.20
°
γ 角
32.46
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Mg4Sn3H2
Ca
2.00 · 18.2%
Mg
4.00 · 36.4%
Sn
3.00 · 27.3%
H
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0762
eV/atom
形成能
-0.3375
eV/atom
校正后总能量
-32.5828
eV
原始总能量
-32.5828
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0322
eV
费米能级态密度
3.5542
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D4_0_spg139

分解产物

CaSnH Ca19(Mg4H27)2 CaMgSn Mg2Sn

计算时间

2024-02-19 19:52:54

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: agm006293285).

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 agm006293285
data_agm006293285
_cell_length_a     11.76258
_cell_length_b     11.76258
_cell_length_c     11.76258
_cell_angle_alpha  157.20199
_cell_angle_beta   157.20199
_cell_angle_gamma  32.46140
_cell_volume       244.14890
_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 0.30959 0.30959 0.00000 1.00000
  Ca2 Ca 0.69041 0.69041 0.00000 1.00000
  Mg1 Mg 0.42084 0.92084 0.50000 1.00000
  Mg2 Mg 0.92084 0.42084 0.50000 1.00000
  Mg3 Mg 0.07916 0.57916 0.50000 1.00000
  Mg4 Mg 0.57916 0.07916 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.16337 0.16337 0.00000 1.00000
  Sn3 Sn 0.83663 0.83663 0.00000 1.00000
  H1 H 0.41282 0.41282 0.00000 1.00000
  H2 H 0.58718 0.58718 0.00000 1.00000
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