Sr5(FeH4)3

Alexandria ALEX

Alex-ID: agm006558972 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Sr5(FeH4)3

Alex-ID

agm006558972

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

1,063.26

Å³

晶胞参数 a

11.1366

晶胞参数 b

11.1366

晶胞参数 c

11.1366

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Sr5(FeH4)3

20.00 · 25.0%

12.00 · 15.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.3659

eV/atom

形成能

-0.1878

eV/atom

校正后总能量

-305.8702

原始总能量

-305.8702

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

34.0911

总磁矩

16.7068

μB

其他信息

原型 ID

A3B5C12_38_spg230

分解产物

Sr2FeH6 Fe SrH2

计算时间

2024-06-24 12:01:35.954391

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: agm006558972).

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 agm006558972
data_agm006558972
_cell_length_a     11.13664
_cell_length_b     11.13664
_cell_length_c     11.13664
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1063.26303
_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
  Sr1 Sr 0.87500 0.25000 0.12500 1.00000
  Sr2 Sr 0.50000 0.00000 0.00000 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sr4 Sr 0.87500 0.12500 0.75000 1.00000
  Sr5 Sr 0.50000 0.50000 0.00000 1.00000
  Sr6 Sr 0.50000 0.00000 0.50000 1.00000
  Sr7 Sr 0.62500 0.37500 0.25000 1.00000
  Sr8 Sr 0.75000 0.87500 0.12500 1.00000
  Sr9 Sr 0.75000 0.37500 0.62500 1.00000
  Sr10 Sr 0.62500 0.75000 0.37500 1.00000
  Sr11 Sr 0.37500 0.25000 0.62500 1.00000
  Sr12 Sr 0.00000 0.50000 0.00000 1.00000
  Sr13 Sr 0.00000 0.00000 0.50000 1.00000
  Sr14 Sr 0.50000 0.50000 0.50000 1.00000
  Sr15 Sr 0.25000 0.62500 0.37500 1.00000
  Sr16 Sr 0.25000 0.12500 0.87500 1.00000
  Sr17 Sr 0.00000 0.50000 0.50000 1.00000
  Sr18 Sr 0.37500 0.62500 0.75000 1.00000
  Sr19 Sr 0.12500 0.87500 0.25000 1.00000
  Sr20 Sr 0.12500 0.75000 0.87500 1.00000
  Fe1 Fe 0.75000 0.12500 0.37500 1.00000
  Fe2 Fe 0.37500 0.12500 0.25000 1.00000
  Fe3 Fe 0.87500 0.62500 0.25000 1.00000
  Fe4 Fe 0.25000 0.37500 0.12500 1.00000
  Fe5 Fe 0.12500 0.25000 0.37500 1.00000
  Fe6 Fe 0.62500 0.25000 0.87500 1.00000
  Fe7 Fe 0.37500 0.75000 0.12500 1.00000
  Fe8 Fe 0.87500 0.75000 0.62500 1.00000
  Fe9 Fe 0.75000 0.62500 0.87500 1.00000
  Fe10 Fe 0.12500 0.37500 0.75000 1.00000
  Fe11 Fe 0.62500 0.87500 0.75000 1.00000
  Fe12 Fe 0.25000 0.87500 0.62500 1.00000
  H1 H 0.97890 0.11533 0.21160 1.00000
  H2 H 0.86357 0.47890 0.26730 1.00000
  H3 H 0.73270 0.09627 0.21160 1.00000
  H4 H 0.73270 0.13643 0.52110 1.00000
  H5 H 0.88467 0.78840 0.02110 1.00000
  H6 H 0.76730 0.28840 0.40373 1.00000
  H7 H 0.63643 0.23270 0.02110 1.00000
  H8 H 0.40373 0.13643 0.11533 1.00000
  H9 H 0.90373 0.78840 0.26730 1.00000
  H10 H 0.52110 0.28840 0.38467 1.00000
  H11 H 0.97890 0.36357 0.76730 1.00000
  H12 H 0.13643 0.11533 0.40373 1.00000
  H13 H 0.71160 0.61533 0.47890 1.00000
  H14 H 0.78840 0.26730 0.90373 1.00000
  H15 H 0.38467 0.36357 0.09627 1.00000
  H16 H 0.38467 0.52110 0.28840 1.00000
  H17 H 0.11533 0.40373 0.13643 1.00000
  H18 H 0.23270 0.02110 0.63643 1.00000
  H19 H 0.36357 0.09627 0.38467 1.00000
  H20 H 0.78840 0.02110 0.88467 1.00000
  H21 H 0.71160 0.59627 0.23270 1.00000
  H22 H 0.59627 0.23270 0.71160 1.00000
  H23 H 0.90373 0.61533 0.63643 1.00000
  H24 H 0.52110 0.73270 0.13643 1.00000
  H25 H 0.40373 0.76730 0.28840 1.00000
  H26 H 0.09627 0.38467 0.36357 1.00000
  H27 H 0.47890 0.26730 0.86357 1.00000
  H28 H 0.63643 0.90373 0.61533 1.00000
  H29 H 0.28840 0.40373 0.76730 1.00000
  H30 H 0.21160 0.97890 0.11533 1.00000
  H31 H 0.76730 0.97890 0.36357 1.00000
  H32 H 0.61533 0.47890 0.71160 1.00000
  H33 H 0.88467 0.59627 0.86357 1.00000
  H34 H 0.61533 0.63643 0.90373 1.00000
  H35 H 0.28840 0.38467 0.52110 1.00000
  H36 H 0.86357 0.88467 0.59627 1.00000
  H37 H 0.21160 0.73270 0.09627 1.00000
  H38 H 0.09627 0.21160 0.73270 1.00000
  H39 H 0.47890 0.71160 0.61533 1.00000
  H40 H 0.02110 0.63643 0.23270 1.00000
  H41 H 0.59627 0.86357 0.88467 1.00000
  H42 H 0.36357 0.76730 0.97890 1.00000
  H43 H 0.26730 0.86357 0.47890 1.00000
  H44 H 0.23270 0.71160 0.59627 1.00000
  H45 H 0.11533 0.21160 0.97890 1.00000
  H46 H 0.26730 0.90373 0.78840 1.00000
  H47 H 0.13643 0.52110 0.73270 1.00000
  H48 H 0.02110 0.88467 0.78840 1.00000

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