导航

HEAS Data Platform · 材料科学计算数据库

ScFeH6

Alexandria ALEX

Alex-ID: agm076131316 · 空间群: Cm (#8)

基础信息

化学式
ScFeH6
Alex-ID
agm076131316
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
51.69
ų
晶胞参数 a
2.9605
Å
晶胞参数 b
2.9678
Å
晶胞参数 c
6.3702
Å
α 角
103.46
°
β 角
107.73
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ScFeH6
Sc
1.00 · 12.5%
Fe
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.2156
eV/atom
形成能
-0.1502
eV/atom
校正后总能量
-35.4344
eV
原始总能量
-35.4343
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0423
eV
费米能级态密度
2.1249
总磁矩
1.0864
μB

其他信息

原型 ID

ABC6_1150_spg2

分解产物

ScFeH5 H2

计算时间

2025-06-26 12:13:14

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: agm076131316).

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 agm076131316
data_agm076131316
_cell_length_a     2.96048
_cell_length_b     2.96781
_cell_length_c     6.37022
_cell_angle_alpha  103.46303
_cell_angle_beta   107.73321
_cell_angle_gamma  89.99514
_cell_volume       51.69354
_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 0.95481 0.97407 0.00220 1.00000
  Fe1 Fe 0.70536 0.67300 0.39965 1.00000
  H1 H 0.10369 0.58996 0.23366 1.00000
  H2 H 0.76589 0.23696 0.52768 1.00000
  H3 H 0.40308 0.42626 0.90639 1.00000
  H4 H 0.29750 0.73830 0.53024 1.00000
  H5 H 0.93713 0.80196 0.65757 1.00000
  H6 H 0.60600 0.09016 0.23421 1.00000
获取直接链接