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Np3P4Ru7

Alexandria ALEX

Alex-ID: agm005697165 · 空间群: C2/m (#12)

基础信息

化学式
Np3P4Ru7
Alex-ID
agm005697165
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
219.62
ų
晶胞参数 a
3.9381
Å
晶胞参数 b
7.7301
Å
晶胞参数 c
8.0274
Å
α 角
70.78
°
β 角
75.80
°
γ 角
75.24
°

组成

元素组成(原子分数)
组成信息
化学式
Np3P4Ru7
Np
3.00 · 21.4%
P
4.00 · 28.6%
Ru
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0316
eV/atom
形成能
-0.5788
eV/atom
校正后总能量
-133.4953
eV
原始总能量
-133.4953
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
25.6716
总磁矩
7.4995
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

Np5P12Ru19 Np2PRu3 Np2P

计算时间

2023-06-29 17:38:42.676637

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: agm005697165).

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 agm005697165
data_agm005697165
_cell_length_a     3.93810
_cell_length_b     7.73010
_cell_length_c     8.02738
_cell_angle_alpha  70.77666
_cell_angle_beta   75.80094
_cell_angle_gamma  75.24274
_cell_volume       219.61762
_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 0.32266 0.17713 0.17755 1.00000
  Np2 Np 0.67734 0.82287 0.82245 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  P1 P 0.66207 0.45239 0.22348 1.00000
  P2 P 0.33793 0.54761 0.77652 1.00000
  P3 P 0.88998 0.88658 0.33345 1.00000
  P4 P 0.11002 0.11342 0.66655 1.00000
  Ru1 Ru 0.29971 0.84658 0.55399 1.00000
  Ru2 Ru 0.49689 0.22769 0.77853 1.00000
  Ru3 Ru 0.83599 0.40027 0.92775 1.00000
  Ru4 Ru 0.70029 0.15342 0.44601 1.00000
  Ru5 Ru 0.16401 0.59973 0.07225 1.00000
  Ru6 Ru 0.00000 0.00000 0.00000 1.00000
  Ru7 Ru 0.50311 0.77231 0.22147 1.00000
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