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NpGa2H7

Alexandria ALEX

Alex-ID: agm006201214 · 空间群: P1 (#1)

基础信息

化学式
NpGa2H7
Alex-ID
agm006201214
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
91.64
ų
晶胞参数 a
6.0947
Å
晶胞参数 b
6.1052
Å
晶胞参数 c
6.0330
Å
α 角
138.69
°
β 角
38.52
°
γ 角
122.57
°

组成

元素组成(原子分数)
组成信息
化学式
NpGa2H7
Np
1.00 · 10.0%
H
7.00 · 70.0%
Ga
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1292
eV/atom
形成能
-0.0204
eV/atom
校正后总能量
-41.8813
eV
原始总能量
-41.8813
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0219
eV
费米能级态密度
5.7478
总磁矩
3.9573
μB

其他信息

原型 ID

AB2C7_605_spg12

分解产物

GaH6 Ga NpH3

计算时间

2023-11-18 09:47:58

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: agm006201214).

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 agm006201214
data_agm006201214
_cell_length_a     6.09471
_cell_length_b     6.10517
_cell_length_c     6.03304
_cell_angle_alpha  138.68911
_cell_angle_beta   38.52438
_cell_angle_gamma  122.57428
_cell_volume       91.63665
_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
  Np1 Np 0.01397 0.37457 0.95005 1.00000
  H1 H 0.88639 0.00726 0.49146 1.00000
  H2 H 0.95527 0.81177 0.61295 1.00000
  H3 H 0.59550 0.38219 0.59069 1.00000
  H4 H 0.26709 0.10601 0.83386 1.00000
  H5 H 0.43099 0.67070 0.66619 1.00000
  H6 H 0.43139 0.28357 0.26659 1.00000
  H7 H 0.83650 0.59792 0.93068 1.00000
  Ga1 Ga 0.22614 0.05046 0.08323 1.00000
  Ga2 Ga 0.58917 0.77294 0.04246 1.00000
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