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UCr(H4Pd)2

Alexandria ALEX

Alex-ID: agm007307005 · 空间群: C2/m (#12)

基础信息

化学式
UCr(H4Pd)2
Alex-ID
agm007307005
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
106.48
ų
晶胞参数 a
3.6159
Å
晶胞参数 b
4.8251
Å
晶胞参数 c
6.6295
Å
α 角
96.36
°
β 角
90.00
°
γ 角
112.00
°

组成

元素组成(原子分数)
组成信息
化学式
UCr(H4Pd)2
U
1.00 · 8.3%
Cr
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1512
eV/atom
形成能
-0.0594
eV/atom
校正后总能量
-57.9281
eV
原始总能量
-57.9281
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
7.5862
总磁矩
5.4332
μB

其他信息

原型 ID

ABC2D8_13_spg5

分解产物

U4H15 H4Pd CrH HPd

计算时间

2025-05-27 07:06:13

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: agm007307005).

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 agm007307005
data_agm007307005
_cell_length_a     3.61588
_cell_length_b     4.82514
_cell_length_c     6.62946
_cell_angle_alpha  96.35623
_cell_angle_beta   89.99936
_cell_angle_gamma  111.99546
_cell_volume       106.47914
_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
  U1 U 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.87725 0.75470 0.77168 1.00000
  H2 H 0.17967 0.35924 0.84067 1.00000
  H3 H 0.49935 0.99655 0.81139 1.00000
  H4 H 0.12275 0.24530 0.22832 1.00000
  H5 H 0.82033 0.64076 0.15933 1.00000
  H6 H 0.50065 0.00345 0.18861 1.00000
  H7 H 0.35442 0.70876 0.49878 1.00000
  H8 H 0.64558 0.29124 0.50122 1.00000
  Pd1 Pd 0.31391 0.62792 0.17099 1.00000
  Pd2 Pd 0.68609 0.37208 0.82901 1.00000
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