Np2Si3Ru5

Alexandria ALEX

Alex-ID: agm005613645 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Np2Si3Ru5

Alex-ID

agm005613645

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

315.28

Å³

晶胞参数 a

4.0850

晶胞参数 b

6.2936

晶胞参数 c

12.4323

α 角

90.00

β 角

99.46

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Np2Si3Ru5

4.00 · 20.0%

6.00 · 30.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0729

eV/atom

形成能

-0.4209

eV/atom

校正后总能量

-185.4770

原始总能量

-185.4770

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

26.4325

总磁矩

10.2496

μB

其他信息

原型 ID

A2B3C5_171_spg36

分解产物

SiRu Np2SiRu3

计算时间

2023-06-25 09:52:21.763441

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: agm005613645).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005613645
data_agm005613645
_cell_length_a     4.08498
_cell_length_b     6.29363
_cell_length_c     12.43226
_cell_angle_alpha  90.00000
_cell_angle_beta   99.45596
_cell_angle_gamma  90.00000
_cell_volume       315.28228
_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 0.48958 0.75400 0.97916 1.00000
  Np2 Np 0.17363 0.73659 0.34726 1.00000
  Np3 Np 0.82637 0.23659 0.65274 1.00000
  Np4 Np 0.51042 0.25400 0.02084 1.00000
  Si1 Si 0.77285 0.73312 0.54570 1.00000
  Si2 Si 0.61002 0.47572 0.22005 1.00000
  Si3 Si 0.05495 0.98114 0.10989 1.00000
  Si4 Si 0.22715 0.23312 0.45430 1.00000
  Si5 Si 0.94505 0.48114 0.89011 1.00000
  Si6 Si 0.38998 0.97572 0.77995 1.00000
  Ru1 Ru 0.39623 0.39398 0.79247 1.00000
  Ru2 Ru 0.29335 0.51957 0.58669 1.00000
  Ru3 Ru 0.70665 0.01957 0.41331 1.00000
  Ru4 Ru 0.12994 0.24021 0.25987 1.00000
  Ru5 Ru 0.29212 0.94362 0.58425 1.00000
  Ru6 Ru 0.94692 0.08687 0.89385 1.00000
  Ru7 Ru 0.70788 0.44362 0.41575 1.00000
  Ru8 Ru 0.87006 0.74021 0.74013 1.00000
  Ru9 Ru 0.05308 0.58687 0.10615 1.00000
  Ru10 Ru 0.60377 0.89398 0.20753 1.00000

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