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Sc2VFe5B2

Alexandria ALEX

Alex-ID: agm005138286 · 空间群: P4/mbm (#127)

基础信息

化学式
Sc2VFe5B2
Alex-ID
agm005138286
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
225.45
ų
晶胞参数 a
2.8895
Å
晶胞参数 b
8.8331
Å
晶胞参数 c
8.8331
Å
α 角
90.00
°
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
Sc2VFe5B2
Sc
4.00 · 20.0%
V
2.00 · 10.0%
Fe
10.00 · 50.0%
B
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0709
eV/atom
形成能
-0.3535
eV/atom
校正后总能量
-161.9698
eV
原始总能量
-161.9698
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
18.5850
总磁矩
4.4831
μB

其他信息

原型 ID

AB2C2D5_6_spg127

分解产物

ScFeB2 ScFe2 Fe2B VB

计算时间

2022-07-14 14:23:20.179701

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: agm005138286).

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 agm005138286
data_agm005138286
_cell_length_a     2.88948
_cell_length_b     8.83313
_cell_length_c     8.83313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.44907
_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
  Sc1 Sc 0.00000 0.67484 0.17484 1.00000
  Sc2 Sc 0.00000 0.32516 0.82516 1.00000
  Sc3 Sc 0.00000 0.17484 0.32516 1.00000
  Sc4 Sc 0.00000 0.82516 0.67484 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.21552 0.06776 1.00000
  Fe2 Fe 0.50000 0.78448 0.93224 1.00000
  Fe3 Fe 0.50000 0.06776 0.78448 1.00000
  Fe4 Fe 0.50000 0.71552 0.43224 1.00000
  Fe5 Fe 0.50000 0.93224 0.21552 1.00000
  Fe6 Fe 0.50000 0.28448 0.56776 1.00000
  Fe7 Fe 0.50000 0.56776 0.71552 1.00000
  Fe8 Fe 0.50000 0.43224 0.28448 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.12096 0.62096 1.00000
  B2 B 0.00000 0.87904 0.37904 1.00000
  B3 B 0.00000 0.62096 0.87904 1.00000
  B4 B 0.00000 0.37904 0.12096 1.00000
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