La6Pm2In

Alexandria ALEX

Alex-ID: agm003496802 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

La6Pm2In

Alex-ID

agm003496802

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

317.70

Å³

晶胞参数 a

3.7467

晶胞参数 b

9.8941

晶胞参数 c

9.8955

α 角

120.00

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

La6Pm2In

6.00 · 66.7%

2.00 · 22.2%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.0341

eV/atom

形成能

-0.1010

eV/atom

校正后总能量

-42.7445

原始总能量

-42.7445

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.2123

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_86_spg147

分解产物

La7Pm LaPm La3In

计算时间

2022-02-27 17:51:47.858481

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: agm003496802).

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 agm003496802
data_agm003496802
_cell_length_a     3.74674
_cell_length_b     9.89411
_cell_length_c     9.89547
_cell_angle_alpha  119.99545
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.70026
_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 0.50000 0.63510 1.00000 1.00000
  La2 La 0.50000 0.36486 0.36491 1.00000
  La3 La 0.50000 0.99996 0.63509 1.00000
  La4 La 0.00000 0.28289 0.00000 1.00000
  La5 La 0.00000 0.71731 0.71746 1.00000
  La6 La 0.00000 0.99985 0.28254 1.00000
  Pm1 Pm 0.00000 0.33317 0.66650 1.00000
  Pm2 Pm 0.00000 0.66667 0.33350 1.00000
  In1 In 0.50000 0.00022 0.00000 1.00000

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