Tm6FePb2

Alexandria ALEX

Alex-ID: agm097966055 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Tm6FePb2

Alex-ID

agm097966055

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

244.64

Å³

晶胞参数 a

4.9878

晶胞参数 b

4.9878

晶胞参数 c

9.8338

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

Tm6FePb2

6.00 · 66.7%

1.00 · 11.1%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.1592

eV/atom

形成能

-0.1652

eV/atom

校正后总能量

-44.1954

原始总能量

-44.1954

电子结构

间接带隙

0.0000

直接带隙

0.0014

费米能级态密度

11.2022

总磁矩

0.4793

μB

其他信息

原型 ID

AB2C6_6230_spg6

分解产物

Tm6Fe2Pb Tm5Pb3 Tm

计算时间

2025-04-06 21:06:06

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: agm097966055).

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 agm097966055
data_agm097966055
_cell_length_a     4.98778
_cell_length_b     4.98778
_cell_length_c     9.83378
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.64482
_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
  Tm1 Tm 0.00000 0.00000 0.74479 1.00000
  Tm2 Tm 0.00000 0.00000 0.25521 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Tm5 Tm 0.00000 0.50000 0.00000 1.00000
  Tm6 Tm 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.73562 1.00000
  Pb2 Pb 0.50000 0.50000 0.26438 1.00000

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