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VFe2Pt3

Alexandria ALEX

Alex-ID: agm018564154 · 空间群: P2/m (#10)

基础信息

化学式
VFe2Pt3
Alex-ID
agm018564154
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
169.60
ų
晶胞参数 a
4.6819
Å
晶胞参数 b
5.4478
Å
晶胞参数 c
6.6502
Å
α 角
90.00
°
β 角
89.17
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
VFe2Pt3
V
2.00 · 16.7%
Fe
4.00 · 33.3%
Pt
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0252
eV/atom
形成能
-0.3569
eV/atom
校正后总能量
-92.8989
eV
原始总能量
-92.8989
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
7.7849
总磁矩
10.5260
μB

其他信息

原型 ID

AB2C3_197_spg2

分解产物

VFe3Pt4 VFePt2

计算时间

2024-10-26 07:46:07.249286

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: agm018564154).

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 agm018564154
data_agm018564154
_cell_length_a     4.68189
_cell_length_b     5.44775
_cell_length_c     6.65015
_cell_angle_alpha  90.00093
_cell_angle_beta   89.17106
_cell_angle_gamma  90.00043
_cell_volume       169.59948
_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 0.67729 0.99998 0.67334 1.00000
  V2 V 0.32271 0.00002 0.32666 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.67345 0.50007 0.66773 1.00000
  Fe4 Fe 0.32655 0.49993 0.33227 1.00000
  Pt1 Pt 0.17361 0.24972 0.66347 1.00000
  Pt2 Pt 0.49998 0.74958 0.00001 1.00000
  Pt3 Pt 0.82639 0.75028 0.33653 1.00000
  Pt4 Pt 0.17362 0.75031 0.66347 1.00000
  Pt5 Pt 0.82638 0.24969 0.33653 1.00000
  Pt6 Pt 0.50002 0.25042 0.99999 1.00000
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