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Np7Ta4

Alexandria ALEX

Alex-ID: agm009725091 · 空间群: C2/m (#12)

基础信息

化学式
Np7Ta4
Alex-ID
agm009725091
元素数
2
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
204.24
ų
晶胞参数 a
15.6271
Å
晶胞参数 b
15.6271
Å
晶胞参数 c
2.8235
Å
α 角
86.34
°
β 角
86.34
°
γ 角
17.27
°

组成

元素组成(原子分数)
组成信息
化学式
Np7Ta4
Np
7.00 · 63.6%
Ta
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2917
eV/atom
形成能
0.2917
eV/atom
校正后总能量
-134.7875
eV
原始总能量
-134.7875
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
24.2199
总磁矩
2.4903
μB

其他信息

原型 ID

A4B7_289_spg12

分解产物

Ta Np

计算时间

2024-04-06 15:03:17

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: agm009725091).

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 agm009725091
data_agm009725091
_cell_length_a     15.62708
_cell_length_b     15.62708
_cell_length_c     2.82354
_cell_angle_alpha  86.33953
_cell_angle_beta   86.33953
_cell_angle_gamma  17.26731
_cell_volume       204.24485
_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 0.36397 0.36397 0.83196 1.00000
  Np2 Np 0.63596 0.63596 0.25899 1.00000
  Np3 Np 0.99997 0.99997 0.54544 1.00000
  Np4 Np 0.45437 0.45437 0.78392 1.00000
  Np5 Np 0.54556 0.54556 0.30696 1.00000
  Np6 Np 0.17696 0.17696 0.21949 1.00000
  Np7 Np 0.82297 0.82297 0.87148 1.00000
  Ta1 Ta 0.91146 0.91146 0.27454 1.00000
  Ta2 Ta 0.72988 0.72988 0.74964 1.00000
  Ta3 Ta 0.27006 0.27006 0.34134 1.00000
  Ta4 Ta 0.08847 0.08847 0.81638 1.00000
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