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Np2TaSi2Os5

Alexandria ALEX

Alex-ID: agm005133530 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Np2TaSi2Os5
Alex-ID
agm005133530
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
332.42
ų
晶胞参数 a
3.1571
Å
晶胞参数 b
10.2612
Å
晶胞参数 c
10.2612
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Np2TaSi2Os5
Np
4.00 · 20.0%
Ta
2.00 · 10.0%
Si
4.00 · 20.0%
Os
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.1433
eV/atom
形成能
-0.1744
eV/atom
校正后总能量
-212.9459
eV
原始总能量
-212.9459
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
30.2011
总磁矩
14.2223
μB

其他信息

原型 ID

AB2C2D5_49_spg127

分解产物

TaOs7 Ta3Os4 Np2SiOs3 Np4Si6Os7

计算时间

2022-07-15 05:37:33.650609

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: agm005133530).

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 agm005133530
data_agm005133530
_cell_length_a     3.15711
_cell_length_b     10.26124
_cell_length_c     10.26124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.42250
_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 0.67591 0.17591 1.00000
  Np2 Np 0.00000 0.32409 0.82409 1.00000
  Np3 Np 0.00000 0.17591 0.32409 1.00000
  Np4 Np 0.00000 0.82409 0.67591 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.12641 0.62641 1.00000
  Si2 Si 0.00000 0.87359 0.37359 1.00000
  Si3 Si 0.00000 0.62641 0.87359 1.00000
  Si4 Si 0.00000 0.37359 0.12641 1.00000
  Os1 Os 0.50000 0.20766 0.06288 1.00000
  Os2 Os 0.50000 0.79234 0.93712 1.00000
  Os3 Os 0.50000 0.06288 0.79234 1.00000
  Os4 Os 0.50000 0.70766 0.43712 1.00000
  Os5 Os 0.50000 0.93712 0.20766 1.00000
  Os6 Os 0.50000 0.29234 0.56288 1.00000
  Os7 Os 0.50000 0.56288 0.70766 1.00000
  Os8 Os 0.50000 0.43712 0.29234 1.00000
  Os9 Os 0.50000 0.50000 0.00000 1.00000
  Os10 Os 0.50000 0.00000 0.50000 1.00000
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