V6Tc5Os

Alexandria ALEX

Alex-ID: agm006116325 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

V6Tc5Os

Alex-ID

agm006116325

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

166.02

Å³

晶胞参数 a

4.2852

晶胞参数 b

6.0566

晶胞参数 c

7.3946

α 角

114.18

β 角

106.84

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

V6Tc5Os

1.00 · 8.3%

5.00 · 41.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0019

eV/atom

形成能

-0.3669

eV/atom

校正后总能量

-122.1739

原始总能量

-122.1739

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.9849

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

V6Tc5Os

计算时间

2023-09-11 07:30:56.074319

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: agm006116325).

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 agm006116325
data_agm006116325
_cell_length_a     4.28518
_cell_length_b     6.05660
_cell_length_c     7.39455
_cell_angle_alpha  114.17571
_cell_angle_beta   106.84357
_cell_angle_gamma  89.99897
_cell_volume       166.01773
_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
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.66546 0.16546 0.33092 1.00000
  Tc2 Tc 0.33282 0.33282 0.66565 1.00000
  Tc3 Tc 0.00000 0.50000 0.00000 1.00000
  Tc4 Tc 0.66718 0.66718 0.33435 1.00000
  Tc5 Tc 0.33454 0.83454 0.66908 1.00000
  V1 V 0.83258 0.58140 0.66510 1.00000
  V2 V 0.83252 0.08370 0.66510 1.00000
  V3 V 0.50004 0.74774 1.00000 1.00000
  V4 V 0.49996 0.25226 0.00000 1.00000
  V5 V 0.16748 0.91630 0.33490 1.00000
  V6 V 0.16742 0.41860 0.33490 1.00000

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