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PuMg(H3Au)2

Alexandria ALEX

Alex-ID: agm007705184 · 空间群: C2/c (#15)

基础信息

化学式
PuMg(H3Au)2
Alex-ID
agm007705184
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
218.84
ų
晶胞参数 a
6.2384
Å
晶胞参数 b
6.2384
Å
晶胞参数 c
5.8625
Å
α 角
78.63
°
β 角
101.37
°
γ 角
88.66
°

组成

元素组成(原子分数)
组成信息
化学式
PuMg(H3Au)2
Pu
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1519
eV/atom
形成能
-0.1920
eV/atom
校正后总能量
-87.6796
eV
原始总能量
-87.6796
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
22.6165
总磁矩
11.3305
μB

其他信息

原型 ID

ABC2D6_418_spg15

分解产物

MgAu3 MgH6 PuH3 H6Au

计算时间

2025-05-27 03:11:02

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: agm007705184).

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 agm007705184
data_agm007705184
_cell_length_a     6.23843
_cell_length_b     6.23843
_cell_length_c     5.86251
_cell_angle_alpha  78.63432
_cell_angle_beta   101.36568
_cell_angle_gamma  88.65923
_cell_volume       218.83623
_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 0.18223 0.18223 0.25000 1.00000
  Pu2 Pu 0.81777 0.81777 0.75000 1.00000
  Mg1 Mg 0.58075 0.58075 0.25000 1.00000
  Mg2 Mg 0.41925 0.41925 0.75000 1.00000
  H1 H 0.52214 0.89920 0.37891 1.00000
  H2 H 0.89920 0.52214 0.12109 1.00000
  H3 H 0.47786 0.10080 0.62109 1.00000
  H4 H 0.10080 0.47786 0.87891 1.00000
  H5 H 0.85753 0.16608 0.47752 1.00000
  H6 H 0.16608 0.85753 0.02248 1.00000
  H7 H 0.14247 0.83392 0.52248 1.00000
  H8 H 0.83392 0.14247 0.97752 1.00000
  H9 H 0.46676 0.32782 0.11014 1.00000
  H10 H 0.32782 0.46676 0.38986 1.00000
  H11 H 0.53324 0.67218 0.88986 1.00000
  H12 H 0.67218 0.53324 0.61014 1.00000
  Au1 Au 0.96535 0.32182 0.68761 1.00000
  Au2 Au 0.32182 0.96535 0.81239 1.00000
  Au3 Au 0.03465 0.67818 0.31239 1.00000
  Au4 Au 0.67818 0.03465 0.18761 1.00000
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