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La6Tm2In

Alexandria ALEX

Alex-ID: agm005681885 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
La6Tm2In
Alex-ID
agm005681885
元素数
3
位点数
9
空间群
P6/mmm (#191)
晶系
hexagonal
体积
298.91
ų
晶胞参数 a
3.4417
Å
晶胞参数 b
10.0133
Å
晶胞参数 c
10.0133
Å
α 角
60.02
°
β 角
90.01
°
γ 角
90.01
°

组成

元素组成（原子分数）
组成信息
化学式
La6Tm2In
La
6.00 · 66.7%
Tm
2.00 · 22.2%
In
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0921
eV/atom
形成能
-0.0415
eV/atom
校正后总能量
-41.6511
eV
原始总能量
-41.6511
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
18.3879
总磁矩
0.0054
μB

其他信息

原型 ID

AB2C6_735_spg191

分解产物

La7Tm LaTm2 La3In

计算时间

2023-07-12 20:00:03.879833

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: agm005681885).

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 agm005681885
data_agm005681885
_cell_length_a     3.44166
_cell_length_b     10.01330
_cell_length_c     10.01330
_cell_angle_alpha  60.01868
_cell_angle_beta   90.01422
_cell_angle_gamma  90.01421
_cell_volume       298.90616
_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
  La1 La 0.50061 0.00014 0.32176 1.00000
  La2 La 0.49963 0.99988 0.67819 1.00000
  La3 La 0.49963 0.67819 0.99988 1.00000
  La4 La 0.49978 0.32228 0.67772 1.00000
  La5 La 0.49978 0.67772 0.32228 1.00000
  La6 La 0.50061 0.32176 0.00014 1.00000
  Tm1 Tm 0.00010 0.33330 0.33330 1.00000
  Tm2 Tm 0.99991 0.66671 0.66671 1.00000
  In1 In 0.99995 0.00000 0.00000 1.00000
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