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PuH3Au

Alexandria ALEX

Alex-ID: agm007420906 · 空间群: Cmcm (#63)

基础信息

化学式
PuH3Au
Alex-ID
agm007420906
元素数
3
位点数
20
空间群
Cmcm (#63)
晶系
orthorhombic
体积
221.37
ų
晶胞参数 a
4.9358
Å
晶胞参数 b
6.5246
Å
晶胞参数 c
7.1505
Å
α 角
74.02
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PuH3Au
Pu
4.00 · 20.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1451
eV/atom
形成能
-0.2421
eV/atom
校正后总能量
-114.1554
eV
原始总能量
-114.1554
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
39.0808
总磁矩
19.2101
μB

其他信息

原型 ID

ABC3_3427_spg11

分解产物

PuH3 Au

计算时间

2024-02-08 04:44:42

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: agm007420906).

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 agm007420906
data_agm007420906
_cell_length_a     4.93576
_cell_length_b     6.52457
_cell_length_c     7.15053
_cell_angle_alpha  74.01821
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.37368
_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 0.74953 0.65459 0.08616 1.00000
  Pu2 Pu 0.25047 0.34541 0.91384 1.00000
  Pu3 Pu 0.24953 0.34541 0.41384 1.00000
  Pu4 Pu 0.75047 0.65459 0.58616 1.00000
  H1 H 0.74822 0.42741 0.89331 1.00000
  H2 H 0.25178 0.57259 0.10669 1.00000
  H3 H 0.24822 0.57259 0.60669 1.00000
  H4 H 0.75178 0.42741 0.39331 1.00000
  H5 H 0.52100 0.35628 0.16139 1.00000
  H6 H 0.52047 0.35741 0.66056 1.00000
  H7 H 0.02100 0.64372 0.33861 1.00000
  H8 H 0.02047 0.64259 0.83944 1.00000
  H9 H 0.47900 0.64372 0.83861 1.00000
  H10 H 0.47953 0.64259 0.33944 1.00000
  H11 H 0.97900 0.35628 0.66139 1.00000
  H12 H 0.97953 0.35741 0.16056 1.00000
  Au1 Au 0.75028 0.09232 0.72678 1.00000
  Au2 Au 0.24972 0.90768 0.27322 1.00000
  Au3 Au 0.25028 0.90768 0.77322 1.00000
  Au4 Au 0.74972 0.09232 0.22678 1.00000
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