导航

HEAS Data Platform · 材料科学计算数据库

VPt3Rh2

Alexandria ALEX

Alex-ID: agm017148796 · 空间群: Cmmm (#65)

基础信息

化学式
VPt3Rh2
Alex-ID
agm017148796
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
88.11
ų
晶胞参数 a
6.1075
Å
晶胞参数 b
6.1075
Å
晶胞参数 c
3.9473
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.24
°

组成

元素组成(原子分数)
组成信息
化学式
VPt3Rh2
V
1.00 · 16.7%
Pt
3.00 · 50.0%
Rh
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0118
eV/atom
形成能
-0.3252
eV/atom
校正后总能量
-44.0368
eV
原始总能量
-44.0368
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
6.2046
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2026_spg8

分解产物

VPt4Rh VPt2Rh3

计算时间

2025-04-15 10:41:48

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: agm017148796).

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 agm017148796
data_agm017148796
_cell_length_a     6.10748
_cell_length_b     6.10749
_cell_length_c     3.94727
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.24281
_cell_volume       88.11118
_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 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.33514 0.66486 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.66486 0.33514 0.50000 1.00000
  Rh1 Rh 0.84262 0.15738 0.00000 1.00000
  Rh2 Rh 0.15738 0.84262 0.00000 1.00000
获取直接链接