PuGa2NiH8

Alexandria ALEX

Alex-ID: agm007227906 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

PuGa2NiH8

Alex-ID

agm007227906

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

116.99

Å³

晶胞参数 a

5.7330

晶胞参数 b

4.0432

晶胞参数 c

5.9299

α 角

101.27

β 角

66.48

γ 角

111.60

组成

元素组成（原子分数）

组成信息

化学式

PuGa2NiH8

1.00 · 8.3%

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1865

eV/atom

形成能

-0.0659

eV/atom

校正后总能量

-52.8827

原始总能量

-52.8827

电子结构

间接带隙

0.0000

直接带隙

0.0071

费米能级态密度

7.3690

总磁矩

-5.4942

μB

其他信息

原型 ID

ABC2D8_1150_spg2

分解产物

GaH9 PuH3 Ga3Ni2 H2

计算时间

2024-01-28 17:44:29.553708

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: agm007227906).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007227906
data_agm007227906
_cell_length_a     5.73296
_cell_length_b     4.04316
_cell_length_c     5.92989
_cell_angle_alpha  101.27154
_cell_angle_beta   66.47955
_cell_angle_gamma  111.59965
_cell_volume       116.99085
_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 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.37124 0.74825 0.68459 1.00000
  Ga2 Ga 0.62876 0.25175 0.31541 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.23432 0.96070 0.05617 1.00000
  H2 H 0.20927 0.28459 0.78300 1.00000
  H3 H 0.04205 0.31941 0.19393 1.00000
  H4 H 0.76568 0.03930 0.94383 1.00000
  H5 H 0.79073 0.71541 0.21700 1.00000
  H6 H 0.95795 0.68059 0.80607 1.00000
  H7 H 0.78621 0.41323 0.55612 1.00000
  H8 H 0.21379 0.58677 0.44388 1.00000

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