导航

HEAS Data Platform · 材料科学计算数据库

V(PtRh2)2

Alexandria ALEX

Alex-ID: agm005905511 · 空间群: C2/m (#12)

基础信息

化学式
V(PtRh2)2
Alex-ID
agm005905511
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
100.78
ų
晶胞参数 a
3.8699
Å
晶胞参数 b
4.7388
Å
晶胞参数 c
6.0795
Å
α 角
97.29
°
β 角
90.00
°
γ 角
65.90
°

组成

元素组成(原子分数)
组成信息
化学式
V(PtRh2)2
V
1.00 · 14.3%
Pt
2.00 · 28.6%
Rh
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0389
eV/atom
形成能
-0.2496
eV/atom
校正后总能量
-52.4478
eV
原始总能量
-52.4478
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
7.1953
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_3043_spg12

分解产物

V(PtRh3)2 VPt2Rh3

计算时间

2023-10-16 10:50:46

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: agm005905511).

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 agm005905511
data_agm005905511
_cell_length_a     3.86988
_cell_length_b     4.73875
_cell_length_c     6.07951
_cell_angle_alpha  97.29405
_cell_angle_beta   89.99996
_cell_angle_gamma  65.90052
_cell_volume       100.78158
_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 0.00000 0.00000 1.00000
  Pt1 Pt 0.71182 0.57637 0.86102 1.00000
  Pt2 Pt 0.28818 0.42363 0.13898 1.00000
  Rh1 Rh 0.43267 0.13465 0.71222 1.00000
  Rh2 Rh 0.14084 0.71833 0.58188 1.00000
  Rh3 Rh 0.56733 0.86535 0.28778 1.00000
  Rh4 Rh 0.85916 0.28167 0.41812 1.00000
获取直接链接