Nb6Si3H

Alexandria ALEX

Alex-ID: agm003579660 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Nb6Si3H

Alex-ID

agm003579660

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

312.47

Å³

晶胞参数 a

5.5598

晶胞参数 b

6.5932

晶胞参数 c

8.5243

α 角

90.00

β 角

90.24

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nb6Si3H

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.2743

eV/atom

形成能

-0.3449

eV/atom

校正后总能量

-166.7526

原始总能量

-166.7526

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.3887

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_275_spg14

分解产物

Nb5Si3 NbH

计算时间

2022-03-29 09:14:22.908451

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: agm003579660).

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 agm003579660
data_agm003579660
_cell_length_a     5.55980
_cell_length_b     6.59323
_cell_length_c     8.52430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.23743
_cell_angle_gamma  90.00000
_cell_volume       312.47272
_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
  Nb1 Nb 0.66175 0.15608 0.94953 1.00000
  Nb2 Nb 0.62760 0.18676 0.55431 1.00000
  Nb3 Nb 0.64877 0.47855 0.26844 1.00000
  Nb4 Nb 0.35123 0.52145 0.73156 1.00000
  Nb5 Nb 0.37240 0.81324 0.44569 1.00000
  Nb6 Nb 0.33825 0.84392 0.05047 1.00000
  Nb7 Nb 0.16175 0.34392 0.44953 1.00000
  Nb8 Nb 0.12760 0.31324 0.05431 1.00000
  Nb9 Nb 0.14877 0.02145 0.76844 1.00000
  Nb10 Nb 0.85123 0.97855 0.23156 1.00000
  Nb11 Nb 0.87240 0.68676 0.94569 1.00000
  Nb12 Nb 0.83825 0.65608 0.55047 1.00000
  Si1 Si 0.57977 0.87270 0.74499 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  Si3 Si 0.42023 0.12730 0.25501 1.00000
  Si4 Si 0.07977 0.62730 0.24499 1.00000
  Si5 Si 0.00000 0.00000 0.50000 1.00000
  Si6 Si 0.92023 0.37270 0.75501 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000

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