ZnFe2SnH8

Alexandria ALEX

Alex-ID: agm007604286 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ZnFe2SnH8

Alex-ID

agm007604286

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

100.34

Å³

晶胞参数 a

4.3860

晶胞参数 b

5.4629

晶胞参数 c

4.5917

α 角

99.29

β 角

112.44

γ 角

87.41

组成

元素组成（原子分数）

组成信息

化学式

ZnFe2SnH8

1.00 · 8.3%

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1279

eV/atom

形成能

0.0712

eV/atom

校正后总能量

-47.2701

原始总能量

-47.2700

电子结构

间接带隙

0.0000

直接带隙

0.1649

费米能级态密度

1.3710

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_560_spg12

分解产物

Zn2FeH6 FeH H2 SnH2

计算时间

2024-03-16 03:06:33.527397

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: agm007604286).

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

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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 agm007604286
data_agm007604286
_cell_length_a     4.38599
_cell_length_b     5.46288
_cell_length_c     4.59174
_cell_angle_alpha  99.29013
_cell_angle_beta   112.43929
_cell_angle_gamma  87.40636
_cell_volume       100.33873
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.31941 0.90607 0.66845 1.00000
  Fe2 Fe 0.68059 0.09393 0.33155 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  H1 H 0.15179 0.71621 0.78760 1.00000
  H2 H 0.42762 0.87293 0.35116 1.00000
  H3 H 0.84821 0.28379 0.21240 1.00000
  H4 H 0.60611 0.84768 0.01130 1.00000
  H5 H 0.39389 0.15232 0.98870 1.00000
  H6 H 0.95218 0.84270 0.38803 1.00000
  H7 H 0.04782 0.15730 0.61197 1.00000
  H8 H 0.57238 0.12707 0.64884 1.00000

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