SmP2H2CO6

Alexandria ALEX

Alex-ID: agm005289935 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

SmP2H2CO6

Alex-ID

agm005289935

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

289.58

Å³

晶胞参数 a

8.2217

晶胞参数 b

8.2217

晶胞参数 c

5.2850

α 角

80.29

β 角

80.29

γ 角

120.47

组成

元素组成（原子分数）

组成信息

化学式

SmP2H2CO6

2.00 · 8.3%

4.00 · 16.7%

2.00 · 8.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.2382

eV/atom

形成能

-2.1847

eV/atom

校正后总能量

-174.4242

原始总能量

-165.9967

电子结构

间接带隙

0.3732

直接带隙

0.4663

费米能级态密度

0.1116

总磁矩

1.9654

μB

其他信息

原型 ID

ABC2D2E6_35_spg12

分解产物

Sm2P4O13 SmPO4 H4C C P

计算时间

2023-05-09 13:24:53.371614

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: agm005289935).

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 agm005289935
data_agm005289935
_cell_length_a     8.22174
_cell_length_b     8.22174
_cell_length_c     5.28504
_cell_angle_alpha  80.28923
_cell_angle_beta   80.28923
_cell_angle_gamma  120.47404
_cell_volume       289.58256
_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 0.77168 0.22832 0.00000 1.00000
  Sm2 Sm 0.22832 0.77168 0.00000 1.00000
  P1 P 0.85233 0.62851 0.61925 1.00000
  P2 P 0.62851 0.85233 0.61925 1.00000
  P3 P 0.14767 0.37149 0.38075 1.00000
  P4 P 0.37149 0.14767 0.38075 1.00000
  H1 H 0.90457 0.90457 0.75737 1.00000
  H2 H 0.09543 0.09543 0.24263 1.00000
  H3 H 0.68493 0.68493 0.97183 1.00000
  H4 H 0.31507 0.31507 0.02817 1.00000
  C1 C 0.76903 0.76903 0.75888 1.00000
  C2 C 0.23097 0.23097 0.24112 1.00000
  O1 O 0.67350 0.40808 0.68757 1.00000
  O2 O 0.40808 0.67350 0.68757 1.00000
  O3 O 0.32650 0.59192 0.31243 1.00000
  O4 O 0.59192 0.32650 0.31243 1.00000
  O5 O 0.02605 0.39904 0.20186 1.00000
  O6 O 0.39904 0.02605 0.20186 1.00000
  O7 O 0.97395 0.60096 0.79814 1.00000
  O8 O 0.60096 0.97395 0.79814 1.00000
  O9 O 0.03180 0.26815 0.67622 1.00000
  O10 O 0.26815 0.03180 0.67622 1.00000
  O11 O 0.96820 0.73185 0.32378 1.00000
  O12 O 0.73185 0.96820 0.32378 1.00000

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