导航

HEAS Data Platform · 材料科学计算数据库

VPd2Pt3

Alexandria ALEX

Alex-ID: agm005640018 · 空间群: Cmcm (#63)

基础信息

化学式
VPd2Pt3
Alex-ID
agm005640018
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
186.25
ų
晶胞参数 a
5.0491
Å
晶胞参数 b
5.4414
Å
晶胞参数 c
7.3047
Å
α 角
111.87
°
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
VPd2Pt3
V
2.00 · 16.7%
Pd
4.00 · 33.3%
Pt
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1946
eV/atom
形成能
-0.1135
eV/atom
校正后总能量
-76.8990
eV
原始总能量
-76.8990
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
13.4944
总磁矩
0.7149
μB

其他信息

原型 ID

AB2C3_678_spg63

分解产物

V2(PdPt)5 VPt3 VPdPt6

计算时间

2023-08-25 07:58:10.923576

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: agm005640018).

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 agm005640018
data_agm005640018
_cell_length_a     5.04908
_cell_length_b     5.44136
_cell_length_c     7.30470
_cell_angle_alpha  111.86715
_cell_angle_beta   90.00009
_cell_angle_gamma  89.99998
_cell_volume       186.24893
_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 0.75000 0.34725 0.69450 1.00000
  V2 V 0.25000 0.65275 0.30550 1.00000
  Pd1 Pd 1.00000 0.74472 1.00000 1.00000
  Pd2 Pd 0.50000 0.25528 0.00000 1.00000
  Pd3 Pd 0.00000 0.25528 0.00000 1.00000
  Pd4 Pd 0.50000 0.74472 1.00000 1.00000
  Pt1 Pt 0.75000 0.84978 0.69956 1.00000
  Pt2 Pt 0.25000 0.15022 0.30044 1.00000
  Pt3 Pt 0.75000 0.92813 0.36004 1.00000
  Pt4 Pt 0.25000 0.07187 0.63996 1.00000
  Pt5 Pt 0.75000 0.43190 0.36004 1.00000
  Pt6 Pt 0.25000 0.56810 0.63996 1.00000
获取直接链接