Sm6InP4

Alexandria ALEX

Alex-ID: agm030242541 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Sm6InP4

Alex-ID

agm030242541

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

592.72

Å³

晶胞参数 a

7.1145

晶胞参数 b

7.1145

晶胞参数 c

21.2035

α 角

90.00

β 角

90.00

γ 角

146.48

组成

元素组成（原子分数）

组成信息

化学式

Sm6InP4

12.00 · 54.5%

2.00 · 9.1%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.2546

eV/atom

校正后总能量

-132.9862

原始总能量

-132.9862

电子结构

间接带隙

0.0000

直接带隙

0.0015

费米能级态密度

9.2708

总磁矩

1.2650

μB

其他信息

原型 ID

AB4C6_36_spg63

分解产物

Sm6InP4

计算时间

2024-11-08 17:02:44.406741

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: agm030242541).

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 agm030242541
data_agm030242541
_cell_length_a     7.11454
_cell_length_b     7.11454
_cell_length_c     21.20349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.47748
_cell_volume       592.71832
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.45925 0.54075 0.84343 1.00000
  Sm4 Sm 0.54075 0.45925 0.15657 1.00000
  Sm5 Sm 0.54075 0.45925 0.34343 1.00000
  Sm6 Sm 0.45925 0.54075 0.65657 1.00000
  Sm7 Sm 0.72662 0.27338 0.91880 1.00000
  Sm8 Sm 0.27338 0.72662 0.08120 1.00000
  Sm9 Sm 0.27338 0.72662 0.41880 1.00000
  Sm10 Sm 0.72662 0.27338 0.58120 1.00000
  Sm11 Sm 0.15884 0.84116 0.75000 1.00000
  Sm12 Sm 0.84116 0.15884 0.25000 1.00000
  In1 In 0.83735 0.16265 0.75000 1.00000
  In2 In 0.16265 0.83735 0.25000 1.00000
  P1 P 0.63786 0.36214 0.04079 1.00000
  P2 P 0.09137 0.90863 0.62366 1.00000
  P3 P 0.36214 0.63786 0.95921 1.00000
  P4 P 0.90863 0.09137 0.37634 1.00000
  P5 P 0.63786 0.36214 0.45921 1.00000
  P6 P 0.36214 0.63786 0.54079 1.00000
  P7 P 0.90863 0.09137 0.12366 1.00000
  P8 P 0.09137 0.90863 0.87634 1.00000

获取直接链接