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V14CrFe

Alexandria ALEX

Alex-ID: agm067829178 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
V14CrFe
Alex-ID
agm067829178
元素数
3
位点数
16
空间群
Cmmm (#65)
晶系
orthorhombic
体积
208.44
ų
晶胞参数 a
5.1487
Å
晶胞参数 b
5.1487
Å
晶胞参数 c
8.3499
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.67
°

组成

元素组成（原子分数）
组成信息
化学式
V14CrFe
V
14.00 · 87.5%
Cr
1.00 · 6.3%
Fe
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0061
eV/atom
形成能
-0.0529
eV/atom
校正后总能量
-146.5924
eV
原始总能量
-146.5924
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0038
eV
费米能级态密度
23.7055
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_10_spg38

分解产物

V7Fe V6Cr2Fe V

计算时间

2024-12-06 10:19:59

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: agm067829178).

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 agm067829178
data_agm067829178
_cell_length_a     5.14875
_cell_length_b     5.14875
_cell_length_c     8.34989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.66712
_cell_volume       208.43941
_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 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.50000 0.00000 0.00000 1.00000
  V4 V 0.50000 0.00000 0.50000 1.00000
  V5 V 0.00000 0.50000 0.00000 1.00000
  V6 V 0.00000 0.50000 0.50000 1.00000
  V7 V 0.74918 0.74918 0.23951 1.00000
  V8 V 0.74918 0.74918 0.76049 1.00000
  V9 V 0.25082 0.25082 0.23951 1.00000
  V10 V 0.25082 0.25082 0.76049 1.00000
  V11 V 0.74991 0.25009 0.25054 1.00000
  V12 V 0.74991 0.25009 0.74946 1.00000
  V13 V 0.25009 0.74991 0.25054 1.00000
  V14 V 0.25009 0.74991 0.74946 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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