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VFePt3

Alexandria ALEX

Alex-ID: agm005779580 · 空间群: C2/c (#15)

基础信息

化学式
VFePt3
Alex-ID
agm005779580
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
144.94
ų
晶胞参数 a
4.6929
Å
晶胞参数 b
4.6911
Å
晶胞参数 c
7.3329
Å
α 角
84.05
°
β 角
71.38
°
γ 角
71.35
°

组成

元素组成(原子分数)
组成信息
化学式
VFePt3
V
2.00 · 20.0%
Fe
2.00 · 20.0%
Pt
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0392
eV/atom
形成能
-0.3788
eV/atom
校正后总能量
-75.4789
eV
原始总能量
-75.4789
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
8.0127
总磁矩
4.9414
μB

其他信息

原型 ID

ABC3_5573_spg15

分解产物

VFePt3

计算时间

2023-07-08 03:56:36.475496

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: agm005779580).

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 agm005779580
data_agm005779580
_cell_length_a     4.69288
_cell_length_b     4.69115
_cell_length_c     7.33286
_cell_angle_alpha  84.05192
_cell_angle_beta   71.37627
_cell_angle_gamma  71.34673
_cell_volume       144.94375
_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 0.85311 0.84441 0.01178 1.00000
  V2 V 0.55801 0.34421 0.60282 1.00000
  Fe1 Fe 0.35451 0.34472 0.00893 1.00000
  Fe2 Fe 0.05662 0.84433 0.60557 1.00000
  Pt1 Pt 0.14952 0.34430 0.41928 1.00000
  Pt2 Pt 0.95584 0.34444 0.80677 1.00000
  Pt3 Pt 0.64980 0.84434 0.41863 1.00000
  Pt4 Pt 0.76127 0.34439 0.19593 1.00000
  Pt5 Pt 0.26159 0.84453 0.19527 1.00000
  Pt6 Pt 0.45526 0.84434 0.80780 1.00000
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