Tb2Fe2Ge5Os

Alexandria ALEX

Alex-ID: agm036640923 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Tb2Fe2Ge5Os

Alex-ID

agm036640923

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

338.08

Å³

晶胞参数 a

8.2737

晶胞参数 b

8.2737

晶胞参数 c

9.6184

α 角

54.45

β 角

125.55

γ 角

139.10

组成

元素组成（原子分数）

组成信息

化学式

Tb2Fe2Ge5Os

4.00 · 20.0%

10.00 · 50.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4762

eV/atom

校正后总能量

-130.5366

原始总能量

-130.5366

电子结构

间接带隙

0.0706

直接带隙

0.0912

费米能级态密度

8.6675

总磁矩

-0.0031

μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

Tb2Fe2Ge5Os

计算时间

2024-12-26 12:33:38

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: agm036640923).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm036640923
data_agm036640923
_cell_length_a     8.27365
_cell_length_b     8.27365
_cell_length_c     9.61839
_cell_angle_alpha  54.44991
_cell_angle_beta   125.55009
_cell_angle_gamma  139.09531
_cell_volume       338.08346
_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
  Tb1 Tb 0.63988 0.36012 0.40557 1.00000
  Tb2 Tb 0.13997 0.86003 0.87423 1.00000
  Tb3 Tb 0.36012 0.63988 0.59443 1.00000
  Tb4 Tb 0.86003 0.13997 0.12577 1.00000
  Fe1 Fe 0.85508 0.14492 0.44329 1.00000
  Fe2 Fe 0.35493 0.64507 0.26695 1.00000
  Fe3 Fe 0.14492 0.85508 0.55671 1.00000
  Fe4 Fe 0.64507 0.35493 0.73305 1.00000
  Ge1 Ge 0.90893 0.09107 0.72657 1.00000
  Ge2 Ge 0.40874 0.59126 0.09124 1.00000
  Ge3 Ge 0.09107 0.90893 0.27343 1.00000
  Ge4 Ge 0.59126 0.40874 0.90876 1.00000
  Ge5 Ge 0.24999 0.24999 0.50000 1.00000
  Ge6 Ge 0.75001 0.75001 0.50000 1.00000
  Ge7 Ge 0.96582 0.53389 0.21598 1.00000
  Ge8 Ge 0.03418 0.46611 0.78402 1.00000
  Ge9 Ge 0.53389 0.96582 0.78402 1.00000
  Ge10 Ge 0.46611 0.03418 0.21598 1.00000
  Os1 Os 0.74986 0.74986 0.00000 1.00000
  Os2 Os 0.25014 0.25014 0.00000 1.00000

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