Fe3H10S

Alexandria ALEX

Alex-ID: agm006400515 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Fe3H10S

Alex-ID

agm006400515

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

159.78

Å³

晶胞参数 a

6.0908

晶胞参数 b

6.0908

晶胞参数 c

6.0908

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Fe3H10S

6.00 · 21.4%

20.00 · 71.4%

2.00 · 7.1%

能量与稳定性

凸包上方能量

0.5185

eV/atom

形成能

0.3770

eV/atom

校正后总能量

-113.2692

原始总能量

-111.9423

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

19.6676

总磁矩

-2.2806

μB

其他信息

原型 ID

AB3C10_5_spg225

分解产物

FeH H2 FeS

计算时间

2024-08-13 21:00:52.081681

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: agm006400515).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006400515
data_agm006400515
_cell_length_a     6.09080
_cell_length_b     6.09080
_cell_length_c     6.09080
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       159.77502
_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
  Fe1 Fe 0.74179 0.25821 0.74179 1.00000
  Fe2 Fe 0.25821 0.74179 0.74179 1.00000
  Fe3 Fe 0.74179 0.74179 0.25821 1.00000
  Fe4 Fe 0.25821 0.74179 0.25821 1.00000
  Fe5 Fe 0.25821 0.25821 0.74179 1.00000
  Fe6 Fe 0.74179 0.25821 0.25821 1.00000
  H1 H 0.00000 0.32755 0.00000 1.00000
  H2 H 0.32755 0.00000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.32755 1.00000
  H4 H 0.32755 0.00000 0.67245 1.00000
  H5 H 0.39294 0.39294 0.39294 1.00000
  H6 H 0.60706 0.60706 0.17883 1.00000
  H7 H 0.82117 0.39294 0.39294 1.00000
  H8 H 0.00000 0.32755 0.67245 1.00000
  H9 H 0.39294 0.82117 0.39294 1.00000
  H10 H 0.39294 0.39294 0.82117 1.00000
  H11 H 0.60706 0.17883 0.60706 1.00000
  H12 H 0.00000 0.67245 0.00000 1.00000
  H13 H 0.67245 0.00000 0.32755 1.00000
  H14 H 0.67245 0.32755 0.00000 1.00000
  H15 H 0.32755 0.67245 0.00000 1.00000
  H16 H 0.00000 0.00000 0.67245 1.00000
  H17 H 0.60706 0.60706 0.60706 1.00000
  H18 H 0.67245 0.00000 0.00000 1.00000
  H19 H 0.17883 0.60706 0.60706 1.00000
  H20 H 0.00000 0.67245 0.32755 1.00000
  S1 S 0.25000 0.25000 0.25000 1.00000
  S2 S 0.75000 0.75000 0.75000 1.00000

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