V5(RuPt2)2

Alexandria ALEX

Alex-ID: agm005663272 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

V5(RuPt2)2

Alex-ID

agm005663272

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

315.89

Å³

晶胞参数 a

2.7806

晶胞参数 b

6.8988

晶胞参数 c

16.4674

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

V5(RuPt2)2

10.00 · 45.5%

4.00 · 18.2%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0678

eV/atom

形成能

-0.3899

eV/atom

校正后总能量

-185.5723

原始总能量

-185.5723

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

20.2505

总磁矩

-0.0002

μB

其他信息

原型 ID

A2B4C5_764_spg55

分解产物

V3Ru5 VPt2 VPt

计算时间

2023-06-22 17:29:52.791378

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: agm005663272).

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 agm005663272
data_agm005663272
_cell_length_a     2.78063
_cell_length_b     6.89875
_cell_length_c     16.46737
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.89189
_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
  V1 V 0.00000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.25450 0.21262 1.00000
  V4 V 0.00000 0.74550 0.78738 1.00000
  V5 V 0.00000 0.75450 0.28738 1.00000
  V6 V 0.00000 0.24550 0.71262 1.00000
  V7 V 0.00000 0.35624 0.43191 1.00000
  V8 V 0.00000 0.64376 0.56809 1.00000
  V9 V 0.00000 0.85624 0.06809 1.00000
  V10 V 0.00000 0.14376 0.93191 1.00000
  Ru1 Ru 0.50000 0.45062 0.30506 1.00000
  Ru2 Ru 0.50000 0.54938 0.69494 1.00000
  Ru3 Ru 0.50000 0.95062 0.19494 1.00000
  Ru4 Ru 0.50000 0.04938 0.80506 1.00000
  Pt1 Pt 0.50000 0.29384 0.56778 1.00000
  Pt2 Pt 0.50000 0.70616 0.43222 1.00000
  Pt3 Pt 0.50000 0.79384 0.93222 1.00000
  Pt4 Pt 0.50000 0.20616 0.06778 1.00000
  Pt5 Pt 0.50000 0.42977 0.85732 1.00000
  Pt6 Pt 0.50000 0.57023 0.14268 1.00000
  Pt7 Pt 0.50000 0.92977 0.64268 1.00000
  Pt8 Pt 0.50000 0.07023 0.35732 1.00000

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