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PuIn(H3Pd)2

Alexandria ALEX

Alex-ID: agm008002530 · 空间群: C2/c (#15)

基础信息

化学式
PuIn(H3Pd)2
Alex-ID
agm008002530
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
212.38
ų
晶胞参数 a
7.0339
Å
晶胞参数 b
7.0339
Å
晶胞参数 c
4.5905
Å
α 角
86.66
°
β 角
93.34
°
γ 角
70.05
°

组成

元素组成(原子分数)
组成信息
化学式
PuIn(H3Pd)2
Pu
2.00 · 10.0%
In
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1480
eV/atom
形成能
-0.2091
eV/atom
校正后总能量
-98.0330
eV
原始总能量
-98.0330
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
22.3397
总磁矩
10.7872
μB

其他信息

原型 ID

ABC2D6_875_spg15

分解产物

InPd InHPd3 PuH3 H2

计算时间

2025-05-27 19:58:11

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: agm008002530).

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 agm008002530
data_agm008002530
_cell_length_a     7.03392
_cell_length_b     7.03392
_cell_length_c     4.59051
_cell_angle_alpha  86.66036
_cell_angle_beta   93.33964
_cell_angle_gamma  70.04714
_cell_volume       212.38441
_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
  Pu1 Pu 0.33591 0.33591 0.25000 1.00000
  Pu2 Pu 0.66409 0.66409 0.75000 1.00000
  In1 In 0.89105 0.89105 0.25000 1.00000
  In2 In 0.10895 0.10895 0.75000 1.00000
  H1 H 0.03153 0.32396 0.08121 1.00000
  H2 H 0.32396 0.03153 0.41879 1.00000
  H3 H 0.96847 0.67604 0.91879 1.00000
  H4 H 0.67604 0.96847 0.58121 1.00000
  H5 H 0.63008 0.36656 0.00148 1.00000
  H6 H 0.36656 0.63008 0.49852 1.00000
  H7 H 0.36992 0.63344 0.99852 1.00000
  H8 H 0.63344 0.36992 0.50148 1.00000
  H9 H 0.81822 0.57260 0.29537 1.00000
  H10 H 0.57260 0.81822 0.20463 1.00000
  H11 H 0.18178 0.42740 0.70463 1.00000
  H12 H 0.42740 0.18178 0.79537 1.00000
  Pd1 Pd 0.67675 0.16115 0.78156 1.00000
  Pd2 Pd 0.16115 0.67675 0.71844 1.00000
  Pd3 Pd 0.32325 0.83885 0.21844 1.00000
  Pd4 Pd 0.83885 0.32325 0.28156 1.00000
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