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InH4Ir2Pt

Alexandria ALEX

Alex-ID: agm007104255 · 空间群: Cm (#8)

基础信息

化学式
InH4Ir2Pt
Alex-ID
agm007104255
元素数
4
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
83.11
ų
晶胞参数 a
4.8671
Å
晶胞参数 b
4.7011
Å
晶胞参数 c
4.6818
Å
α 角
114.99
°
β 角
108.77
°
γ 角
103.35
°

组成

元素组成(原子分数)
组成信息
化学式
InH4Ir2Pt
In
1.00 · 12.5%
H
4.00 · 50.0%
Ir
2.00 · 25.0%
Pt
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.2057
eV/atom
形成能
0.0497
eV/atom
校正后总能量
-39.1411
eV
原始总能量
-39.1411
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.6437
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_498_spg23

分解产物

InH6Ir In2Pt3 H3Pt Ir

计算时间

2024-03-05 11:07:33.359386

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: agm007104255).

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 agm007104255
data_agm007104255
_cell_length_a     4.86711
_cell_length_b     4.70113
_cell_length_c     4.68178
_cell_angle_alpha  114.99402
_cell_angle_beta   108.76887
_cell_angle_gamma  103.34773
_cell_volume       83.10758
_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 0.94242 0.44873 0.02248 1.00000
  H1 H 0.36855 0.74267 0.76969 1.00000
  H2 H 0.97909 0.79282 0.71821 1.00000
  H3 H 0.36833 0.12785 0.15332 1.00000
  H4 H 0.19226 0.26297 0.45806 1.00000
  Ir1 Ir 0.54774 0.55696 0.51724 1.00000
  Ir2 Ir 0.27642 0.07407 0.72764 1.00000
  Pt1 Pt 0.71225 0.99393 0.24631 1.00000
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