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NpU2Ga

Alexandria ALEX

Alex-ID: agm005772572 · 空间群: C2/c (#15)

基础信息

化学式
NpU2Ga
Alex-ID
agm005772572
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
167.51
ų
晶胞参数 a
9.4642
Å
晶胞参数 b
5.6490
Å
晶胞参数 c
5.6490
Å
α 角
99.50
°
β 角
122.30
°
γ 角
122.30
°

组成

元素组成(原子分数)
组成信息
化学式
NpU2Ga
Np
2.00 · 25.0%
U
4.00 · 50.0%
Ga
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2377
eV/atom
形成能
0.1305
eV/atom
校正后总能量
-76.0489
eV
原始总能量
-76.0489
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
20.4002
总磁矩
3.5411
μB

其他信息

原型 ID

ABC2_8193_spg15

分解产物

U2Ga Np

计算时间

2023-07-12 02:56:44.019775

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: agm005772572).

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 agm005772572
data_agm005772572
_cell_length_a     9.46423
_cell_length_b     5.64899
_cell_length_c     5.64899
_cell_angle_alpha  99.49786
_cell_angle_beta   122.29561
_cell_angle_gamma  122.29561
_cell_volume       167.51196
_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 0.75000 0.47513 0.52487 1.00000
  Np2 Np 0.25000 0.52487 0.47513 1.00000
  U1 U 0.88657 0.43280 0.14912 1.00000
  U2 U 0.61343 0.85088 0.56720 1.00000
  U3 U 0.11343 0.56720 0.85088 1.00000
  U4 U 0.38657 0.14912 0.43280 1.00000
  Ga1 Ga 0.75000 0.82786 0.17214 1.00000
  Ga2 Ga 0.25000 0.17214 0.82786 1.00000
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