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PmH4IrPd2

Alexandria ALEX

Alex-ID: agm004786643 · 空间群: C2 (#5)

基础信息

化学式
PmH4IrPd2
Alex-ID
agm004786643
元素数
4
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
86.53
ų
晶胞参数 a
5.3655
Å
晶胞参数 b
5.3413
Å
晶胞参数 c
5.2495
Å
α 角
129.33
°
β 角
129.52
°
γ 角
75.84
°

组成

元素组成(原子分数)
组成信息
化学式
PmH4IrPd2
Pm
1.00 · 12.5%
H
4.00 · 50.0%
Ir
1.00 · 12.5%
Pd
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0994
eV/atom
形成能
-0.4213
eV/atom
校正后总能量
-40.3270
eV
原始总能量
-40.3270
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.4091
eV
费米能级态密度
1.4832
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_368_spg23

分解产物

PmH6Ir HPd Pm2HPd6 Ir

计算时间

2022-07-14 08:53:16.980976

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: agm004786643).

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 agm004786643
data_agm004786643
_cell_length_a     5.36554
_cell_length_b     5.34127
_cell_length_c     5.24946
_cell_angle_alpha  129.32715
_cell_angle_beta   129.52181
_cell_angle_gamma  75.84320
_cell_volume       86.53464
_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 0.99875 0.49874 0.99747 1.00000
  H1 H 0.54688 0.62443 0.57250 1.00000
  H2 H 0.84821 0.36375 0.30510 1.00000
  H3 H 0.46145 0.94727 0.31576 1.00000
  H4 H 0.02610 0.94775 0.57217 1.00000
  Ir1 Ir 0.75574 0.75449 0.50995 1.00000
  Pd1 Pd 0.49842 0.99710 0.99589 1.00000
  Pd2 Pd 0.25151 0.25351 0.50527 1.00000
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