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AlFeSnH6

Alexandria ALEX

Alex-ID: agm007665342 · 空间群: P1 (#1)

基础信息

化学式
AlFeSnH6
Alex-ID
agm007665342
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
100.67
ų
晶胞参数 a
4.1545
Å
晶胞参数 b
4.1542
Å
晶胞参数 c
6.7832
Å
α 角
92.18
°
β 角
94.19
°
γ 角
120.06
°

组成

元素组成(原子分数)
组成信息
化学式
AlFeSnH6
Al
1.00 · 11.1%
Fe
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0471
eV/atom
形成能
-0.0654
eV/atom
校正后总能量
-36.2379
eV
原始总能量
-36.2379
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
1.2968
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_126_spg5

分解产物

AlFeH3 H2 SnH2

计算时间

2025-05-27 00:39:36

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: agm007665342).

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 agm007665342
data_agm007665342
_cell_length_a     4.15447
_cell_length_b     4.15415
_cell_length_c     6.78325
_cell_angle_alpha  92.18248
_cell_angle_beta   94.19358
_cell_angle_gamma  120.06266
_cell_volume       100.66864
_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
  Al1 Al 0.19652 0.82528 0.50781 1.00000
  Fe1 Fe 0.85725 0.15271 0.47359 1.00000
  Sn1 Sn 0.78375 0.09412 0.08153 1.00000
  H1 H 0.62620 0.88729 0.63022 1.00000
  H2 H 0.17174 0.42963 0.34888 1.00000
  H3 H 0.79212 0.79590 0.34628 1.00000
  H4 H 0.53521 0.17177 0.34652 1.00000
  H5 H 0.17531 0.20397 0.63309 1.00000
  H6 H 0.86205 0.43929 0.63219 1.00000
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