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UFe2H7Pd2

Alexandria ALEX

Alex-ID: agm006469730 · 空间群: Imm2 (#44)

基础信息

化学式
UFe2H7Pd2
Alex-ID
agm006469730
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
101.58
ų
晶胞参数 a
6.8951
Å
晶胞参数 b
6.8951
Å
晶胞参数 c
6.8951
Å
α 角
147.73
°
β 角
144.34
°
γ 角
48.85
°

组成

元素组成(原子分数)
组成信息
化学式
UFe2H7Pd2
U
1.00 · 8.3%
Fe
2.00 · 16.7%
H
7.00 · 58.3%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0867
eV/atom
形成能
-0.1379
eV/atom
校正后总能量
-62.9317
eV
原始总能量
-62.9317
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0118
eV
费米能级态密度
5.5155
总磁矩
2.3699
μB

其他信息

原型 ID

AB2C2D7_385_spg8

分解产物

UPd5 UFeH6 FeH HPd

计算时间

2024-02-29 01:51:07.913353

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: agm006469730).

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 agm006469730
data_agm006469730
_cell_length_a     6.89511
_cell_length_b     6.89511
_cell_length_c     6.89511
_cell_angle_alpha  147.73472
_cell_angle_beta   144.33867
_cell_angle_gamma  48.84771
_cell_volume       101.58046
_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 0.51152 0.50000 0.01152 1.00000
  Fe1 Fe 0.15151 0.09419 0.05732 1.00000
  Fe2 Fe 0.96313 0.90581 0.05732 1.00000
  H1 H 0.56643 0.10201 0.46443 1.00000
  H2 H 0.76741 0.75897 0.00844 1.00000
  H3 H 0.92775 0.40244 0.52531 1.00000
  H4 H 0.36242 0.89799 0.46443 1.00000
  H5 H 0.24947 0.24103 0.00844 1.00000
  H6 H 0.12287 0.59756 0.52531 1.00000
  H7 H 0.78284 0.00000 0.78284 1.00000
  Pd1 Pd 0.79366 0.24648 0.54717 1.00000
  Pd2 Pd 0.30069 0.75352 0.54717 1.00000
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