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Ba2Np5Sc2

Alexandria ALEX

Alex-ID: agm009980321 · 空间群: P-1 (#2)

基础信息

化学式
Ba2Np5Sc2
Alex-ID
agm009980321
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
248.49
ų
晶胞参数 a
3.3766
Å
晶胞参数 b
7.4228
Å
晶胞参数 c
10.3210
Å
α 角
92.86
°
β 角
105.89
°
γ 角
89.43
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Np5Sc2
Ba
2.00 · 22.2%
Np
5.00 · 55.6%
Sc
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.4315
eV/atom
形成能
0.4315
eV/atom
校正后总能量
-77.3289
eV
原始总能量
-77.3289
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
19.6562
总磁矩
-0.1414
μB

其他信息

原型 ID

A2B2C5_898_spg12

分解产物

Ba Np Sc

计算时间

2024-04-01 05:45:45

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: agm009980321).

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 agm009980321
data_agm009980321
_cell_length_a     3.37661
_cell_length_b     7.42278
_cell_length_c     10.32100
_cell_angle_alpha  92.86070
_cell_angle_beta   105.88879
_cell_angle_gamma  89.43027
_cell_volume       248.48901
_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 0.48613 0.26366 0.56529 1.00000
  Ba2 Ba 0.51326 0.73609 0.43496 1.00000
  Np1 Np 0.12417 0.45214 0.15278 1.00000
  Np2 Np 0.87762 0.54803 0.84723 1.00000
  Np3 Np 0.73071 0.71390 0.04094 1.00000
  Np4 Np 0.26993 0.28617 0.95877 1.00000
  Np5 Np 0.99867 0.00054 0.99996 1.00000
  Sc1 Sc 0.28925 0.90474 0.76549 1.00000
  Sc2 Sc 0.71026 0.09474 0.23459 1.00000
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