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V13Pd2

Alexandria ALEX

Alex-ID: agm003286331 · 空间群: R-3m (#166)

基础信息

化学式
V13Pd2
Alex-ID
agm003286331
元素数
2
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
249.65
ų
晶胞参数 a
6.6523
Å
晶胞参数 b
6.6523
Å
晶胞参数 c
7.5622
Å
α 角
63.91
°
β 角
63.91
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
V13Pd2
V
13.00 · 86.7%
Pd
2.00 · 13.3%

能量与稳定性

凸包上方能量
0.6886
eV/atom
形成能
0.5722
eV/atom
校正后总能量
-120.3445
eV
原始总能量
-120.3445
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
20.7835
总磁矩
0.0000
μB

其他信息

原型 ID

A2B13_23_spg166

分解产物

V3Pd2 V7Pd

计算时间

2022-01-15 23:02:00.360804

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: agm003286331).

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 agm003286331
data_agm003286331
_cell_length_a     6.65229
_cell_length_b     6.65229
_cell_length_c     7.56215
_cell_angle_alpha  63.90624
_cell_angle_beta   63.90624
_cell_angle_gamma  59.99999
_cell_volume       249.65280
_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 0.50000 1.00000
  V2 V 0.38228 0.00071 0.23473 1.00000
  V3 V 0.38228 0.38228 0.23473 1.00000
  V4 V 0.00071 0.38228 0.23473 1.00000
  V5 V 0.99929 0.61772 0.76527 1.00000
  V6 V 0.61772 0.99929 0.76527 1.00000
  V7 V 0.61772 0.61772 0.76527 1.00000
  V8 V 0.25858 0.86957 0.61326 1.00000
  V9 V 0.25858 0.25858 0.61326 1.00000
  V10 V 0.86957 0.25858 0.61326 1.00000
  V11 V 0.13043 0.74142 0.38674 1.00000
  V12 V 0.74142 0.13043 0.38674 1.00000
  V13 V 0.74142 0.74142 0.38674 1.00000
  Pd1 Pd 0.36681 0.36681 0.89958 1.00000
  Pd2 Pd 0.63319 0.63319 0.10043 1.00000
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