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H8IrPd2Pt

Alexandria ALEX

Alex-ID: agm004909124 · 空间群: P-1 (#2)

基础信息

化学式
H8IrPd2Pt
Alex-ID
agm004909124
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
96.65
ų
晶胞参数 a
4.1893
Å
晶胞参数 b
4.2487
Å
晶胞参数 c
5.5991
Å
α 角
100.65
°
β 角
80.69
°
γ 角
92.01
°

组成

元素组成(原子分数)
组成信息
化学式
H8IrPd2Pt
H
8.00 · 66.7%
Ir
1.00 · 8.3%
Pd
2.00 · 16.7%
Pt
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0816
eV/atom
形成能
-0.0110
eV/atom
校正后总能量
-51.3846
eV
原始总能量
-51.3846
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
2.5481
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_355_spg12

分解产物

H4Pd HPd H3Pt Ir

计算时间

2023-01-01 22:27:27.859026

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: agm004909124).

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 agm004909124
data_agm004909124
_cell_length_a     4.18928
_cell_length_b     4.24870
_cell_length_c     5.59912
_cell_angle_alpha  100.64962
_cell_angle_beta   80.69474
_cell_angle_gamma  92.01001
_cell_volume       96.65193
_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
  H1 H 0.18946 0.80996 0.19996 1.00000
  H2 H 0.71431 0.69292 0.03499 1.00000
  H3 H 0.80320 0.19002 0.29230 1.00000
  H4 H 0.81054 0.19004 0.80004 1.00000
  H5 H 0.28569 0.30708 0.96501 1.00000
  H6 H 0.19680 0.80998 0.70770 1.00000
  H7 H 0.69591 0.69972 0.46913 1.00000
  H8 H 0.30409 0.30028 0.53087 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.53535 0.54289 0.75309 1.00000
  Pd2 Pd 0.46465 0.45711 0.24691 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
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