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VIr2Pt

Alexandria ALEX

Alex-ID: agm005649907 · 空间群: Imma (#74)

基础信息

化学式
VIr2Pt
Alex-ID
agm005649907
元素数
3
位点数
8
空间群
Imma (#74)
晶系
orthorhombic
体积
116.31
ų
晶胞参数 a
5.4874
Å
晶胞参数 b
5.3605
Å
晶胞参数 c
5.3605
Å
α 角
73.36
°
β 角
59.21
°
γ 角
59.21
°

组成

元素组成(原子分数)
组成信息
化学式
VIr2Pt
V
2.00 · 25.0%
Ir
4.00 · 50.0%
Pt
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1834
eV/atom
形成能
-0.2930
eV/atom
校正后总能量
-68.2015
eV
原始总能量
-68.2014
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
6.6247
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2_1259_spg140

分解产物

VPt3 VIr3

计算时间

2023-07-13 17:07:08.232986

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: agm005649907).

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 agm005649907
data_agm005649907
_cell_length_a     5.48743
_cell_length_b     5.36053
_cell_length_c     5.36053
_cell_angle_alpha  73.35608
_cell_angle_beta   59.21377
_cell_angle_gamma  59.21378
_cell_volume       116.31005
_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 0.25000 0.20214 0.29786 1.00000
  V2 V 0.75000 0.79786 0.70214 1.00000
  Ir1 Ir 0.20862 0.29138 0.79138 1.00000
  Ir2 Ir 0.29138 0.70862 0.20862 1.00000
  Ir3 Ir 0.79138 0.70862 0.20862 1.00000
  Ir4 Ir 0.70862 0.29138 0.79138 1.00000
  Pt1 Pt 0.75000 0.20542 0.29458 1.00000
  Pt2 Pt 0.25000 0.79458 0.70542 1.00000
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