SmGe(H4Pt)2

Alexandria ALEX

Alex-ID: agm007453427 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SmGe(H4Pt)2

Alex-ID

agm007453427

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

116.48

Å³

晶胞参数 a

4.4089

晶胞参数 b

4.6075

晶胞参数 c

7.3915

α 角

64.12

β 角

70.61

γ 角

60.71

组成

元素组成（原子分数）

组成信息

化学式

SmGe(H4Pt)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0822

eV/atom

形成能

-0.2904

eV/atom

校正后总能量

-50.9195

原始总能量

-50.9195

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.4473

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_466_spg2

分解产物

SmH5Pt Sm(H3Pt)4 GeH8 GePt

计算时间

2025-05-28 05:06:31

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: agm007453427).

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 agm007453427
data_agm007453427
_cell_length_a     4.40890
_cell_length_b     4.60752
_cell_length_c     7.39154
_cell_angle_alpha  64.11796
_cell_angle_beta   70.61060
_cell_angle_gamma  60.71425
_cell_volume       116.47501
_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 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.51751 0.06377 0.37396 1.00000
  H2 H 0.22384 0.46362 0.10367 1.00000
  H3 H 0.48249 0.93623 0.62604 1.00000
  H4 H 0.77616 0.53638 0.89633 1.00000
  H5 H 0.01053 0.89724 0.66450 1.00000
  H6 H 0.98947 0.10276 0.33550 1.00000
  H7 H 0.44472 0.42608 0.68837 1.00000
  H8 H 0.55528 0.57392 0.31163 1.00000
  Pt1 Pt 0.61111 0.98049 0.79607 1.00000
  Pt2 Pt 0.38889 0.01951 0.20393 1.00000

获取直接链接