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VPdRh

Alexandria ALEX

Alex-ID: agm003605331 · 空间群: Cm (#8)

基础信息

化学式
VPdRh
Alex-ID
agm003605331
元素数
3
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
94.14
ų
晶胞参数 a
4.8377
Å
晶胞参数 b
4.8362
Å
晶胞参数 c
6.1448
Å
α 角
66.06
°
β 角
66.38
°
γ 角
46.80
°

组成

元素组成(原子分数)
组成信息
化学式
VPdRh
V
2.00 · 33.3%
Pd
2.00 · 33.3%
Rh
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.3573
eV/atom
形成能
0.0277
eV/atom
校正后总能量
-43.1598
eV
原始总能量
-43.1598
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0177
eV
费米能级态密度
5.7524
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_423_spg12

分解产物

VPd2 VRh3 VRh

计算时间

2022-03-10 07:37:20.939697

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: agm003605331).

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 agm003605331
data_agm003605331
_cell_length_a     4.83772
_cell_length_b     4.83620
_cell_length_c     6.14483
_cell_angle_alpha  66.06120
_cell_angle_beta   66.38113
_cell_angle_gamma  46.79792
_cell_volume       94.13932
_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 0.38874 0.68126 0.10609 1.00000
  V2 V 0.65939 0.95078 0.31054 1.00000
  Pd1 Pd 0.94301 0.23271 0.34504 1.00000
  Pd2 Pd 0.41093 0.69464 0.70894 1.00000
  Rh1 Rh 0.16890 0.45595 0.55220 1.00000
  Rh2 Rh 0.69166 0.97241 0.92352 1.00000
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