导航

HEAS Data Platform · 材料科学计算数据库

ScV(FeH4)2

Alexandria ALEX

Alex-ID: agm007421402 · 空间群: P-1 (#2)

基础信息

化学式
ScV(FeH4)2
Alex-ID
agm007421402
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
87.29
ų
晶胞参数 a
4.0774
Å
晶胞参数 b
4.2583
Å
晶胞参数 c
5.0942
Å
α 角
84.22
°
β 角
82.87
°
γ 角
87.92
°

组成

元素组成(原子分数)
组成信息
化学式
ScV(FeH4)2
Sc
1.00 · 8.3%
V
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1538
eV/atom
形成能
-0.1782
eV/atom
校正后总能量
-60.4320
eV
原始总能量
-60.4320
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0319
eV
费米能级态密度
3.9455
总磁矩
0.0078
μB

其他信息

原型 ID

ABC2D8_368_spg2

分解产物

ScFeH5 VH2 FeH

计算时间

2024-03-06 00:12:02.385938

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: agm007421402).

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 agm007421402
data_agm007421402
_cell_length_a     4.07740
_cell_length_b     4.25828
_cell_length_c     5.09425
_cell_angle_alpha  84.21739
_cell_angle_beta   82.87258
_cell_angle_gamma  87.91838
_cell_volume       87.29433
_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 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.52678 0.05277 0.74052 1.00000
  Fe2 Fe 0.47322 0.94723 0.25948 1.00000
  H1 H 0.75167 0.68054 0.18922 1.00000
  H2 H 0.28879 0.69132 0.12455 1.00000
  H3 H 0.17283 0.20255 0.23948 1.00000
  H4 H 0.24833 0.31946 0.81078 1.00000
  H5 H 0.71121 0.30868 0.87545 1.00000
  H6 H 0.82717 0.79745 0.76052 1.00000
  H7 H 0.58602 0.23139 0.43863 1.00000
  H8 H 0.41398 0.76861 0.56137 1.00000
获取直接链接