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ZrNp2UP4

Alexandria ALEX

Alex-ID: agm038024222 · 空间群: Imma (#74)

基础信息

化学式
ZrNp2UP4
Alex-ID
agm038024222
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
332.94
ų
晶胞参数 a
7.7778
Å
晶胞参数 b
7.7778
Å
晶胞参数 c
7.7778
Å
α 角
120.06
°
β 角
119.85
°
γ 角
90.08
°

组成

元素组成(原子分数)
组成信息
化学式
ZrNp2UP4
Zr
2.00 · 12.5%
Np
4.00 · 25.0%
U
2.00 · 12.5%
P
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0148
eV/atom
形成能
-1.0354
eV/atom
校正后总能量
-151.2812
eV
原始总能量
-151.2812
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
43.0602
总磁矩
-3.9044
μB

其他信息

原型 ID

ABC2D4_972_spg15

分解产物

Zr3Np4UP8 ZrNp3(UP3)2

计算时间

2025-01-19 03:16:59

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: agm038024222).

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 agm038024222
data_agm038024222
_cell_length_a     7.77785
_cell_length_b     7.77785
_cell_length_c     7.77785
_cell_angle_alpha  120.05664
_cell_angle_beta   119.84863
_cell_angle_gamma  90.08215
_cell_volume       332.94416
_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 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.50000 1.00000
  Np3 Np 0.50000 0.00000 0.00000 1.00000
  Np4 Np 0.50000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  P1 P 0.75557 0.75493 0.49936 1.00000
  P2 P 0.75557 0.25621 0.00064 1.00000
  P3 P 0.24443 0.74379 0.99936 1.00000
  P4 P 0.24443 0.24507 0.50064 1.00000
  P5 P 0.75648 0.74916 0.00731 1.00000
  P6 P 0.24185 0.74916 0.49269 1.00000
  P7 P 0.75815 0.25084 0.50731 1.00000
  P8 P 0.24352 0.25084 0.99269 1.00000
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