导航

HEAS Data Platform · 材料科学计算数据库

Np3U2Tc7

Alexandria ALEX

Alex-ID: agm024368266 · 空间群: R-3m (#166)

基础信息

化学式
Np3U2Tc7
Alex-ID
agm024368266
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
228.21
ų
晶胞参数 a
5.7869
Å
晶胞参数 b
5.7851
Å
晶胞参数 c
8.5485
Å
α 角
90.00
°
β 角
109.76
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
Np3U2Tc7
Np
3.00 · 25.0%
U
2.00 · 16.7%
Tc
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1480
eV/atom
形成能
0.1092
eV/atom
校正后总能量
-132.6495
eV
原始总能量
-132.6495
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
29.3730
总磁矩
-10.6238
μB

其他信息

原型 ID

A2B3C7_313_spg12

分解产物

NpU3Tc2 Np Tc

计算时间

2025-05-17 16:12:18

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: agm024368266).

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 agm024368266
data_agm024368266
_cell_length_a     5.78694
_cell_length_b     5.78512
_cell_length_c     8.54846
_cell_angle_alpha  90.00154
_cell_angle_beta   109.76192
_cell_angle_gamma  119.98543
_cell_volume       228.21321
_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 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.71424 0.85697 0.57179 1.00000
  Np3 Np 0.28576 0.14303 0.42821 1.00000
  U1 U 0.33238 0.66619 0.99839 1.00000
  U2 U 0.66762 0.33381 0.00161 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.33414 0.91954 0.74909 1.00000
  Tc3 Tc 0.33408 0.41426 0.74906 1.00000
  Tc4 Tc 0.82956 0.41458 0.74938 1.00000
  Tc5 Tc 0.66586 0.08046 0.25091 1.00000
  Tc6 Tc 0.17044 0.58542 0.25062 1.00000
  Tc7 Tc 0.66592 0.58574 0.25094 1.00000
获取直接链接