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Pu5(CrH)2

Alexandria ALEX

Alex-ID: agm007148304 · 空间群: C2/c (#15)

基础信息

化学式
Pu5(CrH)2
Alex-ID
agm007148304
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
289.19
ų
晶胞参数 a
11.1015
Å
晶胞参数 b
11.1015
Å
晶胞参数 c
10.0101
Å
α 角
52.59
°
β 角
52.59
°
γ 角
17.28
°

组成

元素组成(原子分数)
组成信息
化学式
Pu5(CrH)2
Pu
10.00 · 55.6%
Cr
4.00 · 22.2%
H
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.3525
eV/atom
形成能
0.2022
eV/atom
校正后总能量
-191.1324
eV
原始总能量
-191.1324
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
38.5211
总磁矩
21.7217
μB

其他信息

原型 ID

A2B2C5_1967_spg15

分解产物

Pu2H5 Pu Cr

计算时间

2024-03-26 11:32:05.777679

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: agm007148304).

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 agm007148304
data_agm007148304
_cell_length_a     11.10146
_cell_length_b     11.10146
_cell_length_c     10.01006
_cell_angle_alpha  52.59326
_cell_angle_beta   52.59326
_cell_angle_gamma  17.28482
_cell_volume       289.19173
_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 0.04515 0.54474 0.21524 1.00000
  Pu2 Pu 0.45526 0.95485 0.28476 1.00000
  Pu3 Pu 0.54474 0.04515 0.71524 1.00000
  Pu4 Pu 0.95485 0.45526 0.78476 1.00000
  Pu5 Pu 0.56859 0.68519 0.11588 1.00000
  Pu6 Pu 0.43141 0.31481 0.88412 1.00000
  Pu7 Pu 0.68519 0.56859 0.61588 1.00000
  Pu8 Pu 0.31481 0.43141 0.38412 1.00000
  Pu9 Pu 0.50000 0.50000 0.00000 1.00000
  Pu10 Pu 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.98877 0.01123 0.25000 1.00000
  Cr4 Cr 0.01123 0.98877 0.75000 1.00000
  H1 H 0.08634 0.06132 0.52312 1.00000
  H2 H 0.91366 0.93868 0.47688 1.00000
  H3 H 0.06132 0.08634 0.02312 1.00000
  H4 H 0.93868 0.91366 0.97688 1.00000
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