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InSn(H3Pt)2

Alexandria ALEX

Alex-ID: agm008024237 · 空间群: Cmcm (#63)

基础信息

化学式
InSn(H3Pt)2
Alex-ID
agm008024237
元素数
4
位点数
20
空间群
Cmcm (#63)
晶系
orthorhombic
体积
280.57
ų
晶胞参数 a
4.7259
Å
晶胞参数 b
9.2836
Å
晶胞参数 c
7.9452
Å
α 角
107.41
°
β 角
89.73
°
γ 角
120.92
°

组成

元素组成(原子分数)
组成信息
化学式
InSn(H3Pt)2
In
2.00 · 10.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1050
eV/atom
形成能
-0.1102
eV/atom
校正后总能量
-78.9773
eV
原始总能量
-78.9773
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
1.6557
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_3312_spg63

分解产物

InSnPt2 H2

计算时间

2025-05-29 18:28:12

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: agm008024237).

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 agm008024237
data_agm008024237
_cell_length_a     4.72594
_cell_length_b     9.28358
_cell_length_c     7.94521
_cell_angle_alpha  107.40931
_cell_angle_beta   89.72748
_cell_angle_gamma  120.92378
_cell_volume       280.56936
_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
  In1 In 0.57396 0.32433 0.67498 1.00000
  In2 In 0.42603 0.67566 0.32501 1.00000
  Sn1 Sn 0.65929 0.91101 0.08404 1.00000
  Sn2 Sn 0.34074 0.08900 0.91596 1.00000
  H1 H 0.33943 0.36146 0.03691 1.00000
  H2 H 0.49123 0.96270 0.64123 1.00000
  H3 H 0.66056 0.63853 0.96309 1.00000
  H4 H 0.50873 0.03728 0.35876 1.00000
  H5 H 0.34073 0.34069 0.34032 1.00000
  H6 H 0.15825 0.65972 0.66015 1.00000
  H7 H 0.65929 0.65933 0.65967 1.00000
  H8 H 0.84177 0.34027 0.33986 1.00000
  H9 H 0.89137 0.36024 0.03514 1.00000
  H10 H 0.93915 0.96198 0.64081 1.00000
  H11 H 0.10861 0.63977 0.96486 1.00000
  H12 H 0.06084 0.03804 0.35920 1.00000
  Pt1 Pt 0.41711 0.16794 0.31346 1.00000
  Pt2 Pt 0.93333 0.68564 0.83354 1.00000
  Pt3 Pt 0.58290 0.83205 0.68653 1.00000
  Pt4 Pt 0.06668 0.31436 0.16646 1.00000
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