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Fe2CuSnH8

Alexandria ALEX

Alex-ID: agm007758668 · 空间群: R-3 (#148)

基础信息

化学式
Fe2CuSnH8
Alex-ID
agm007758668
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
88.71
ų
晶胞参数 a
6.1809
Å
晶胞参数 b
6.1809
Å
晶胞参数 c
6.1809
Å
α 角
40.21
°
β 角
40.21
°
γ 角
40.21
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2CuSnH8
Fe
2.00 · 16.7%
Cu
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2750
eV/atom
形成能
0.2319
eV/atom
校正后总能量
-48.2236
eV
原始总能量
-48.2236
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.0139
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_757_spg148

分解产物

CuH4 FeH SnH2

计算时间

2024-02-09 11:21:58

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: agm007758668).

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 agm007758668
data_agm007758668
_cell_length_a     6.18089
_cell_length_b     6.18089
_cell_length_c     6.18089
_cell_angle_alpha  40.20907
_cell_angle_beta   40.20907
_cell_angle_gamma  40.20907
_cell_volume       88.70812
_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 0.78458 0.78458 0.78458 1.00000
  Fe2 Fe 0.21542 0.21542 0.21542 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  H1 H 0.87459 0.87459 0.87459 1.00000
  H2 H 0.46372 0.98322 0.71266 1.00000
  H3 H 0.12541 0.12541 0.12541 1.00000
  H4 H 0.98322 0.71266 0.46372 1.00000
  H5 H 0.01678 0.28734 0.53628 1.00000
  H6 H 0.71266 0.46372 0.98322 1.00000
  H7 H 0.28734 0.53628 0.01678 1.00000
  H8 H 0.53628 0.01678 0.28734 1.00000
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