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NpBeGa3

Alexandria ALEX

Alex-ID: agm005807903 · 空间群: I4mm (#107)

基础信息

化学式
NpBeGa3
Alex-ID
agm005807903
元素数
3
位点数
5
空间群
I4mm (#107)
晶系
tetragonal
体积
85.07
ų
晶胞参数 a
4.0879
Å
晶胞参数 b
4.0872
Å
晶胞参数 c
5.8547
Å
α 角
69.57
°
β 角
69.57
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NpBeGa3
Np
1.00 · 20.0%
Be
1.00 · 20.0%
Ga
3.00 · 60.0%

能量与稳定性

凸包上方能量
0.0400
eV/atom
形成能
-0.1313
eV/atom
校正后总能量
-26.4115
eV
原始总能量
-26.4115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
6.5783
总磁矩
4.1593
μB

其他信息

原型 ID

ABC3_4_spg107

分解产物

NpBe13 Ga NpGa3

计算时间

2023-07-02 22:52:08.033951

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: agm005807903).

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 agm005807903
data_agm005807903
_cell_length_a     4.08785
_cell_length_b     4.08719
_cell_length_c     5.85470
_cell_angle_alpha  69.57150
_cell_angle_beta   69.57468
_cell_angle_gamma  89.99637
_cell_volume       85.07437
_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 0.39885 0.20221 0.90767 1.00000
  Be1 Be 0.02364 0.82747 0.65811 1.00000
  Ga1 Ga 0.64086 0.94415 0.42348 1.00000
  Ga2 Ga 0.14087 0.44460 0.42344 1.00000
  Ga3 Ga 0.80354 0.60674 0.09843 1.00000
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