Zr5Np5(Si5Os2)4

Alexandria ALEX

Alex-ID: agm019538951 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Zr5Np5(Si5Os2)4

Alex-ID

agm019538951

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

652.73

Å³

晶胞参数 a

12.5366

晶胞参数 b

4.1532

晶胞参数 c

12.5365

α 角

90.00

β 角

89.89

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Zr5Np5(Si5Os2)4

5.00 · 13.2%

20.00 · 52.6%

8.00 · 21.1%

能量与稳定性

凸包上方能量

0.0442

eV/atom

形成能

-0.5313

eV/atom

校正后总能量

-325.9330

原始总能量

-325.9331

电子结构

间接带隙

0.0000

直接带隙

0.0026

费米能级态密度

47.8400

总磁矩

8.0312

μB

其他信息

原型 ID

A5B5C8D20_1_spg38

分解产物

Np2Si5Os3 NpSi ZrSi Si2Os

计算时间

2024-12-04 14:35:44

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: agm019538951).

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 agm019538951
data_agm019538951
_cell_length_a     12.53657
_cell_length_b     4.15318
_cell_length_c     12.53651
_cell_angle_alpha  90.00000
_cell_angle_beta   89.88664
_cell_angle_gamma  90.00000
_cell_volume       652.73272
_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 0.17453 0.00000 0.82547 1.00000
  Zr2 Zr 0.82813 0.00000 0.17187 1.00000
  Zr3 Zr 0.32680 0.00000 0.33056 1.00000
  Zr4 Zr 0.66944 0.00000 0.67319 1.00000
  Zr5 Zr 0.37927 0.00000 0.62073 1.00000
  Np1 Np 0.61626 0.00000 0.38374 1.00000
  Np2 Np 0.11796 0.00000 0.11720 1.00000
  Np3 Np 0.88280 0.00000 0.88204 1.00000
  Np4 Np 0.50019 0.50000 0.99957 1.00000
  Np5 Np 0.00043 0.50000 0.49980 1.00000
  Si1 Si 0.06724 0.50000 0.93276 1.00000
  Si2 Si 0.93423 0.50000 0.06577 1.00000
  Si3 Si 0.43355 0.50000 0.43528 1.00000
  Si4 Si 0.56472 0.50000 0.56645 1.00000
  Si5 Si 0.69695 0.50000 0.83209 1.00000
  Si6 Si 0.30327 0.50000 0.16808 1.00000
  Si7 Si 0.80257 0.50000 0.33231 1.00000
  Si8 Si 0.19846 0.50000 0.66564 1.00000
  Si9 Si 0.66769 0.50000 0.19743 1.00000
  Si10 Si 0.33435 0.50000 0.80154 1.00000
  Si11 Si 0.16791 0.50000 0.30305 1.00000
  Si12 Si 0.83192 0.50000 0.69673 1.00000
  Si13 Si 0.50302 0.00000 0.84342 1.00000
  Si14 Si 0.49274 0.00000 0.15525 1.00000
  Si15 Si 0.99536 0.00000 0.34503 1.00000
  Si16 Si 0.00653 0.00000 0.65457 1.00000
  Si17 Si 0.65497 0.00000 0.00465 1.00000
  Si18 Si 0.34543 0.00000 0.99347 1.00000
  Si19 Si 0.15657 0.00000 0.49698 1.00000
  Si20 Si 0.84475 0.00000 0.50727 1.00000
  Os1 Os 0.51741 0.50000 0.75253 1.00000
  Os2 Os 0.48309 0.50000 0.24744 1.00000
  Os3 Os 0.98333 0.50000 0.25367 1.00000
  Os4 Os 0.01727 0.50000 0.74549 1.00000
  Os5 Os 0.74633 0.50000 0.01667 1.00000
  Os6 Os 0.25451 0.50000 0.98273 1.00000
  Os7 Os 0.24746 0.50000 0.48259 1.00000
  Os8 Os 0.75257 0.50000 0.51691 1.00000

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