导航

HEAS Data Platform · 材料科学计算数据库

Zr4Np3U4

Alexandria ALEX

Alex-ID: agm009249474 · 空间群: P-1 (#2)

基础信息

化学式
Zr4Np3U4
Alex-ID
agm009249474
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
239.35
ų
晶胞参数 a
3.4745
Å
晶胞参数 b
6.1316
Å
晶胞参数 c
11.7091
Å
α 角
98.97
°
β 角
87.57
°
γ 角
103.74
°

组成

元素组成(原子分数)
组成信息
化学式
Zr4Np3U4
Zr
4.00 · 36.4%
Np
3.00 · 27.3%
U
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1468
eV/atom
形成能
0.1468
eV/atom
校正后总能量
-116.5526
eV
原始总能量
-116.5526
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
25.9629
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_142_spg12

分解产物

Zr Np U

计算时间

2024-03-09 03:27:20.444314

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: agm009249474).

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 agm009249474
data_agm009249474
_cell_length_a     3.47449
_cell_length_b     6.13164
_cell_length_c     11.70908
_cell_angle_alpha  98.96597
_cell_angle_beta   87.56862
_cell_angle_gamma  103.74176
_cell_volume       239.34911
_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
  Zr1 Zr 0.28267 0.61405 0.10115 1.00000
  Zr2 Zr 0.71733 0.38595 0.89885 1.00000
  Zr3 Zr 0.92882 0.46116 0.64501 1.00000
  Zr4 Zr 0.07118 0.53884 0.35499 1.00000
  Np1 Np 0.74065 0.95528 0.30198 1.00000
  Np2 Np 0.25935 0.04472 0.69802 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  U1 U 0.61547 0.18712 0.15359 1.00000
  U2 U 0.68730 0.85077 0.56697 1.00000
  U3 U 0.31270 0.14923 0.43303 1.00000
  U4 U 0.38453 0.81288 0.84641 1.00000
获取直接链接