Nb2V4Si5

Alexandria ALEX

Alex-ID: agm005263450 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Nb2V4Si5

Alex-ID

agm005263450

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

318.25

Å³

晶胞参数 a

9.3823

晶胞参数 b

9.3823

晶胞参数 c

9.3823

α 角

148.25

β 角

132.44

γ 角

58.32

组成

元素组成（原子分数）

组成信息

化学式

Nb2V4Si5

4.00 · 18.2%

8.00 · 36.4%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.2413

eV/atom

形成能

-0.4128

eV/atom

校正后总能量

-176.5402

原始总能量

-176.5402

电子结构

间接带隙

0.0000

直接带隙

0.0007

费米能级态密度

17.0740

总磁矩

1.2152

μB

其他信息

原型 ID

A2B4C5_687_spg12

分解产物

Nb2V4Si5

计算时间

2023-05-09 07:38:46.140066

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: agm005263450).

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 agm005263450
data_agm005263450
_cell_length_a     9.38235
_cell_length_b     9.38235
_cell_length_c     9.38235
_cell_angle_alpha  148.24612
_cell_angle_beta   132.43736
_cell_angle_gamma  58.32500
_cell_volume       318.25247
_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 0.68913 0.93913 0.25000 1.00000
  Nb2 Nb 0.31087 0.56087 0.25000 1.00000
  Nb3 Nb 0.31087 0.06087 0.75000 1.00000
  Nb4 Nb 0.68913 0.43913 0.75000 1.00000
  V1 V 0.02589 0.64054 0.38534 1.00000
  V2 V 0.97411 0.35946 0.61466 1.00000
  V3 V 0.81282 0.06380 0.74902 1.00000
  V4 V 0.18718 0.93620 0.25098 1.00000
  V5 V 0.68522 0.43620 0.24902 1.00000
  V6 V 0.31478 0.56380 0.75098 1.00000
  V7 V 0.74480 0.85946 0.88534 1.00000
  V8 V 0.25520 0.14054 0.11466 1.00000
  Si1 Si 0.34703 0.43980 0.90723 1.00000
  Si2 Si 0.65297 0.56020 0.09277 1.00000
  Si3 Si 0.46743 0.06020 0.40723 1.00000
  Si4 Si 0.53257 0.93980 0.59277 1.00000
  Si5 Si 0.59688 0.29188 0.30500 1.00000
  Si6 Si 0.40312 0.70812 0.69500 1.00000
  Si7 Si 0.00000 0.25000 0.25000 1.00000
  Si8 Si 0.00000 0.75000 0.75000 1.00000
  Si9 Si 0.98688 0.79188 0.19500 1.00000
  Si10 Si 0.01312 0.20812 0.80500 1.00000

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