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PmH7Pd2

Alexandria ALEX

Alex-ID: agm006204599 · 空间群: P1 (#1)

基础信息

化学式
PmH7Pd2
Alex-ID
agm006204599
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
89.10
ų
晶胞参数 a
6.6089
Å
晶胞参数 b
4.7628
Å
晶胞参数 c
4.8319
Å
α 角
123.82
°
β 角
44.85
°
γ 角
112.61
°

组成

元素组成(原子分数)
组成信息
化学式
PmH7Pd2
H
7.00 · 70.0%
Pd
2.00 · 20.0%
Pm
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0652
eV/atom
形成能
-0.3127
eV/atom
校正后总能量
-40.9417
eV
原始总能量
-40.9417
eV

电子结构

间接带隙
0.1356
eV
直接带隙
0.3878
eV
费米能级态密度
0.1451
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_523_spg12

分解产物

PmH7Pd5 H4Pd PmH4Pd

计算时间

2024-02-01 11:10:44

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: agm006204599).

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 agm006204599
data_agm006204599
_cell_length_a     6.60895
_cell_length_b     4.76280
_cell_length_c     4.83195
_cell_angle_alpha  123.82337
_cell_angle_beta   44.84897
_cell_angle_gamma  112.61391
_cell_volume       89.09714
_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 0.04121 0.91212 0.10112 1.00000
  H2 H 0.89092 0.78365 0.67773 1.00000
  H3 H 0.44573 0.61574 0.78954 1.00000
  H4 H 0.22677 0.44742 0.32155 1.00000
  H5 H 0.65877 0.83271 0.36401 1.00000
  H6 H 0.41493 0.09203 0.32667 1.00000
  H7 H 0.68244 0.29466 0.80577 1.00000
  Pd1 Pd 0.36476 0.03528 0.96047 1.00000
  Pd2 Pd 0.55086 0.69616 0.07549 1.00000
  Pm1 Pm 0.95599 0.34762 0.04581 1.00000
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