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GdTiFe9Si2

Alexandria ALEX

Alex-ID: agm005286477 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
GdTiFe9Si2
Alex-ID
agm005286477
元素数
4
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
166.82
ų
晶胞参数 a
6.3162
Å
晶胞参数 b
6.3162
Å
晶胞参数 c
8.3270
Å
α 角
49.52
°
β 角
49.52
°
γ 角
44.86
°

组成

元素组成（原子分数）
组成信息
化学式
GdTiFe9Si2
Gd
1.00 · 7.7%
Ti
1.00 · 7.7%
Fe
9.00 · 69.2%
Si
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.1280
eV/atom
形成能
-0.2271
eV/atom
校正后总能量
-111.9379
eV
原始总能量
-111.9379
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
12.1500
总磁矩
22.1534
μB

其他信息

原型 ID

ABC2D9_38_spg8

分解产物

GdFeSi TiFe2Si Fe

计算时间

2023-05-06 14:38:22.601640

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: agm005286477).

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 agm005286477
data_agm005286477
_cell_length_a     6.31623
_cell_length_b     6.31623
_cell_length_c     8.32704
_cell_angle_alpha  49.52079
_cell_angle_beta   49.52079
_cell_angle_gamma  44.86211
_cell_volume       166.81878
_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
  Gd1 Gd 0.99972 0.99972 0.00395 1.00000
  Ti1 Ti 0.00390 0.00390 0.62110 1.00000
  Fe1 Fe 0.29209 0.29209 0.20835 1.00000
  Fe2 Fe 0.71196 0.71196 0.78877 1.00000
  Fe3 Fe 0.49943 0.49943 0.77295 1.00000
  Fe4 Fe 0.49840 0.49840 0.23024 1.00000
  Fe5 Fe 0.50303 0.99988 0.50176 1.00000
  Fe6 Fe 0.99988 0.50303 0.50176 1.00000
  Fe7 Fe 0.35491 0.35491 0.65061 1.00000
  Fe8 Fe 0.64264 0.64264 0.35652 1.00000
  Fe9 Fe 0.00390 0.00390 0.34904 1.00000
  Si1 Si 0.49342 0.99672 0.00749 1.00000
  Si2 Si 0.99672 0.49342 0.00749 1.00000
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