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Cr(H3Pd)2

Alexandria ALEX

Alex-ID: agm097409646 · 空间群: I4/mmm (#139)

基础信息

化学式
Cr(H3Pd)2
Alex-ID
agm097409646
元素数
3
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
64.16
ų
晶胞参数 a
3.1185
Å
晶胞参数 b
3.1186
Å
晶胞参数 c
6.9481
Å
α 角
102.82
°
β 角
77.19
°
γ 角
89.95
°

组成

元素组成(原子分数)
组成信息
化学式
Cr(H3Pd)2
Cr
1.00 · 11.1%
H
6.00 · 66.7%
Pd
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0928
eV/atom
形成能
-0.0205
eV/atom
校正后总能量
-39.6321
eV
原始总能量
-39.6321
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
1.8206
总磁矩
2.8558
μB

其他信息

原型 ID

AB2C6_6_spg121

分解产物

H4Pd CrH HPd

计算时间

2025-04-06 23:31:25

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: agm097409646).

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 agm097409646
data_agm097409646
_cell_length_a     3.11854
_cell_length_b     3.11855
_cell_length_c     6.94813
_cell_angle_alpha  102.82372
_cell_angle_beta   77.19081
_cell_angle_gamma  89.95416
_cell_volume       64.15876
_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
  Cr1 Cr 0.38885 0.49999 0.75003 1.00000
  H1 H 0.81497 0.57395 0.89897 1.00000
  H2 H 0.46289 0.92595 0.60093 1.00000
  H3 H 0.31500 0.07406 0.89905 1.00000
  H4 H 0.63804 0.74920 0.25001 1.00000
  H5 H 0.96287 0.42612 0.60102 1.00000
  H6 H 0.13955 0.25063 0.24995 1.00000
  Pd1 Pd 0.72347 0.16548 0.08259 1.00000
  Pd2 Pd 0.05437 0.83462 0.41744 1.00000
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