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Ba2Np2Ru3

Alexandria ALEX

Alex-ID: agm009587274 · 空间群: P-1 (#2)

基础信息

化学式
Ba2Np2Ru3
Alex-ID
agm009587274
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
184.15
ų
晶胞参数 a
4.9887
Å
晶胞参数 b
6.2510
Å
晶胞参数 c
6.4512
Å
α 角
87.91
°
β 角
108.60
°
γ 角
104.76
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Np2Ru3
Ba
2.00 · 28.6%
Np
2.00 · 28.6%
Ru
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.2758
eV/atom
形成能
0.2096
eV/atom
校正后总能量
-56.0871
eV
原始总能量
-56.0871
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
9.8255
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_505_spg12

分解产物

Np2Ru NpRu3 Ba

计算时间

2024-04-01 01:08:59

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: agm009587274).

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 agm009587274
data_agm009587274
_cell_length_a     4.98870
_cell_length_b     6.25096
_cell_length_c     6.45125
_cell_angle_alpha  87.91200
_cell_angle_beta   108.59956
_cell_angle_gamma  104.76198
_cell_volume       184.15493
_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
  Ba1 Ba 0.80545 0.21244 0.46611 1.00000
  Ba2 Ba 0.19455 0.78756 0.53389 1.00000
  Np1 Np 0.80752 0.58837 0.95046 1.00000
  Np2 Np 0.19248 0.41163 0.04954 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.54453 0.21748 0.90664 1.00000
  Ru3 Ru 0.45547 0.78252 0.09336 1.00000
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