Sm2P7Ru12

Alexandria ALEX

Alex-ID: agm027293449 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Sm2P7Ru12

Alex-ID

agm027293449

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

307.96

Å³

晶胞参数 a

9.5224

晶胞参数 b

9.5224

晶胞参数 c

3.9216

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Sm2P7Ru12

2.00 · 9.5%

7.00 · 33.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0407

eV/atom

形成能

-0.7077

eV/atom

校正后总能量

-173.4878

原始总能量

-173.4878

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

15.5368

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_10_spg174

分解产物

Sm2P7Ru12

计算时间

2024-09-13 12:45:21.537305

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: agm027293449).

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 agm027293449
data_agm027293449
_cell_length_a     9.52238
_cell_length_b     9.52238
_cell_length_c     3.92162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       307.95506
_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 0.66667 0.33333 0.74664 1.00000
  Sm2 Sm 0.33333 0.66667 0.25336 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.29084 0.88703 0.75111 1.00000
  P3 P 0.11297 0.40381 0.75111 1.00000
  P4 P 0.59619 0.70916 0.75111 1.00000
  P5 P 0.70916 0.11297 0.24889 1.00000
  P6 P 0.88703 0.59619 0.24889 1.00000
  P7 P 0.40381 0.29084 0.24889 1.00000
  Ru1 Ru 0.05973 0.62018 0.75293 1.00000
  Ru2 Ru 0.37982 0.43955 0.75293 1.00000
  Ru3 Ru 0.56045 0.94027 0.75293 1.00000
  Ru4 Ru 0.94027 0.37982 0.24707 1.00000
  Ru5 Ru 0.62018 0.56045 0.24707 1.00000
  Ru6 Ru 0.43955 0.05973 0.24707 1.00000
  Ru7 Ru 0.25568 0.11241 0.74560 1.00000
  Ru8 Ru 0.88759 0.14327 0.74560 1.00000
  Ru9 Ru 0.85673 0.74432 0.74560 1.00000
  Ru10 Ru 0.74432 0.88759 0.25440 1.00000
  Ru11 Ru 0.11241 0.85673 0.25440 1.00000
  Ru12 Ru 0.14327 0.25568 0.25440 1.00000

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