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Lu4FeGe8

Alexandria ALEX

Alex-ID: agm005247675 · 空间群: Pmm2 (#25)

Alexandria Database API

基础信息

化学式
Lu4FeGe8
Alex-ID
agm005247675
元素数
3
位点数
13
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
252.50
ų
晶胞参数 a
3.9785
Å
晶胞参数 b
4.0847
Å
晶胞参数 c
15.5378
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Lu4FeGe8
Lu
4.00 · 30.8%
Fe
1.00 · 7.7%
Ge
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0191
eV/atom
形成能
-0.5358
eV/atom
校正后总能量
-70.4513
eV
原始总能量
-70.4513
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
7.4255
总磁矩
0.9254
μB

其他信息

原型 ID

AB4C8_19_spg25

分解产物

Lu3Fe4Ge13 Lu3Ge4 LuGe2

计算时间

2023-05-06 15:23:13.517281

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: agm005247675).

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 agm005247675
data_agm005247675
_cell_length_a     3.97850
_cell_length_b     4.08471
_cell_length_c     15.53778
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.50464
_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
  Lu1 Lu 0.00000 0.00000 0.09831 1.00000
  Lu2 Lu 0.00000 0.50000 0.60635 1.00000
  Lu3 Lu 0.50000 0.50000 0.39662 1.00000
  Lu4 Lu 0.50000 0.00000 0.89690 1.00000
  Fe1 Fe 0.00000 0.00000 0.30918 1.00000
  Ge1 Ge 0.00000 0.00000 0.45732 1.00000
  Ge2 Ge 0.00000 0.50000 0.94091 1.00000
  Ge3 Ge 0.50000 0.50000 0.05447 1.00000
  Ge4 Ge 0.50000 0.00000 0.56655 1.00000
  Ge5 Ge 0.00000 0.50000 0.23753 1.00000
  Ge6 Ge 0.00000 0.00000 0.74957 1.00000
  Ge7 Ge 0.50000 0.00000 0.23558 1.00000
  Ge8 Ge 0.50000 0.50000 0.75372 1.00000
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