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Y3(NpSc)4

Alexandria ALEX

Alex-ID: agm009697063 · 空间群: P-1 (#2)

基础信息

化学式
Y3(NpSc)4
Alex-ID
agm009697063
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
269.84
ų
晶胞参数 a
3.4222
Å
晶胞参数 b
7.4114
Å
晶胞参数 c
11.1046
Å
α 角
95.59
°
β 角
93.37
°
γ 角
104.92
°

组成

元素组成(原子分数)
组成信息
化学式
Y3(NpSc)4
Y
3.00 · 27.3%
Np
4.00 · 36.4%
Sc
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1353
eV/atom
形成能
0.1353
eV/atom
校正后总能量
-94.9902
eV
原始总能量
-94.9902
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
22.3289
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_391_spg2

分解产物

Y Np Sc

计算时间

2024-04-19 21:06:31.784222

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: agm009697063).

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 agm009697063
data_agm009697063
_cell_length_a     3.42223
_cell_length_b     7.41141
_cell_length_c     11.10458
_cell_angle_alpha  95.58916
_cell_angle_beta   93.36864
_cell_angle_gamma  104.91604
_cell_volume       269.83628
_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
  Y1 Y 0.26942 0.07871 0.38474 1.00000
  Y2 Y 0.73058 0.92129 0.61526 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.23068 0.95874 0.06986 1.00000
  Np2 Np 0.76932 0.04126 0.93014 1.00000
  Np3 Np 0.17258 0.37699 0.98533 1.00000
  Np4 Np 0.82742 0.62301 0.01467 1.00000
  Sc1 Sc 0.12729 0.68453 0.79128 1.00000
  Sc2 Sc 0.55849 0.70149 0.26281 1.00000
  Sc3 Sc 0.44151 0.29851 0.73719 1.00000
  Sc4 Sc 0.87271 0.31547 0.20872 1.00000
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