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Al(FeS2)2

Alexandria ALEX

Alex-ID: agm005288330 · 空间群: Imma (#74)

基础信息

化学式
Al(FeS2)2
Alex-ID
agm005288330
元素数
3
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
234.18
ų
晶胞参数 a
6.9313
Å
晶胞参数 b
6.9313
Å
晶胞参数 c
6.9313
Å
α 角
120.84
°
β 角
119.86
°
γ 角
89.40
°

组成

元素组成(原子分数)
组成信息
化学式
Al(FeS2)2
Al
2.00 · 14.3%
Fe
4.00 · 28.6%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1433
eV/atom
形成能
-0.9437
eV/atom
校正后总能量
-87.5735
eV
原始总能量
-82.2659
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
11.8257
总磁矩
9.9440
μB

其他信息

原型 ID

AB2C4_6_spg74

分解产物

FeS FeS2 Al2S3

计算时间

2023-05-06 14:50:28.148124

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: agm005288330).

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 agm005288330
data_agm005288330
_cell_length_a     6.93128
_cell_length_b     6.93128
_cell_length_c     6.93128
_cell_angle_alpha  120.84366
_cell_angle_beta   119.85752
_cell_angle_gamma  89.39596
_cell_volume       234.18053
_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 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.37607 0.12607 0.25000 1.00000
  Fe2 Fe 0.62393 0.87393 0.75000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.00000 0.00000 0.50000 1.00000
  S1 S 0.76657 0.74324 0.02333 1.00000
  S2 S 0.21991 0.74324 0.47667 1.00000
  S3 S 0.76612 0.75644 0.49032 1.00000
  S4 S 0.23343 0.25676 0.97667 1.00000
  S5 S 0.23388 0.72420 0.99032 1.00000
  S6 S 0.78009 0.25676 0.52333 1.00000
  S7 S 0.76612 0.27580 0.00968 1.00000
  S8 S 0.23388 0.24356 0.50968 1.00000
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