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PmH8IrPt2

Alexandria ALEX

Alex-ID: agm004909129 · 空间群: P-1 (#2)

基础信息

化学式
PmH8IrPt2
Alex-ID
agm004909129
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
121.72
ų
晶胞参数 a
4.5897
Å
晶胞参数 b
4.4987
Å
晶胞参数 c
6.1783
Å
α 角
79.51
°
β 角
80.74
°
γ 角
78.08
°

组成

元素组成(原子分数)
组成信息
化学式
PmH8IrPt2
Pm
1.00 · 8.3%
H
8.00 · 66.7%
Ir
1.00 · 8.3%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1107
eV/atom
形成能
-0.2801
eV/atom
校正后总能量
-55.0672
eV
原始总能量
-55.0672
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3224
eV
费米能级态密度
0.5676
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_737_spg2

分解产物

H3Pt PmPt5 PmH6Ir Ir

计算时间

2023-01-01 22:27:44.575079

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: agm004909129).

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 agm004909129
data_agm004909129
_cell_length_a     4.58974
_cell_length_b     4.49866
_cell_length_c     6.17834
_cell_angle_alpha  79.50854
_cell_angle_beta   80.73770
_cell_angle_gamma  78.08087
_cell_volume       121.71822
_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
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  H1 H 0.25698 0.79473 0.17178 1.00000
  H2 H 0.73535 0.77544 0.01554 1.00000
  H3 H 0.81381 0.28948 0.14670 1.00000
  H4 H 0.74303 0.20527 0.82822 1.00000
  H5 H 0.26465 0.22456 0.98446 1.00000
  H6 H 0.18619 0.71052 0.85330 1.00000
  H7 H 0.54047 0.70215 0.55866 1.00000
  H8 H 0.45953 0.29785 0.44134 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.36537 0.38635 0.70766 1.00000
  Pt2 Pt 0.63463 0.61365 0.29234 1.00000
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