SbP2O7

Alexandria ALEX

Alex-ID: agm005272799 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SbP2O7

Alex-ID

agm005272799

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

282.60

Å³

晶胞参数 a

6.5239

晶胞参数 b

6.6212

晶胞参数 c

7.1796

α 角

112.98

β 角

87.42

γ 角

98.18

组成

元素组成（原子分数）

组成信息

化学式

SbP2O7

2.00 · 10.0%

4.00 · 20.0%

14.00 · 70.0%

能量与稳定性

凸包上方能量

0.1219

eV/atom

形成能

-2.2696

eV/atom

校正后总能量

-144.6905

原始总能量

-134.8585

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

2.3287

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C7_5_spg2

分解产物

SbP2O7

计算时间

2022-12-12 20:12:35.716360

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: agm005272799).

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 agm005272799
data_agm005272799
_cell_length_a     6.52388
_cell_length_b     6.62124
_cell_length_c     7.17961
_cell_angle_alpha  112.97976
_cell_angle_beta   87.42423
_cell_angle_gamma  98.17792
_cell_volume       282.59816
_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
  Sb1 Sb 0.32473 0.08380 0.22863 1.00000
  Sb2 Sb 0.67527 0.91620 0.77137 1.00000
  P1 P 0.13502 0.78120 0.75194 1.00000
  P2 P 0.38693 0.65576 0.35906 1.00000
  P3 P 0.61307 0.34424 0.64094 1.00000
  P4 P 0.86498 0.21880 0.24806 1.00000
  O1 O 0.00948 0.06749 0.28668 1.00000
  O2 O 0.03701 0.63130 0.84583 1.00000
  O3 O 0.30555 0.76791 0.23269 1.00000
  O4 O 0.22545 0.64830 0.53137 1.00000
  O5 O 0.33605 0.94432 0.87607 1.00000
  O6 O 0.41531 0.41585 0.23211 1.00000
  O7 O 0.40649 0.21070 0.53187 1.00000
  O8 O 0.59351 0.78930 0.46813 1.00000
  O9 O 0.58469 0.58415 0.76789 1.00000
  O10 O 0.66395 0.05568 0.12393 1.00000
  O11 O 0.77455 0.35170 0.46863 1.00000
  O12 O 0.69445 0.23209 0.76731 1.00000
  O13 O 0.96299 0.36870 0.15417 1.00000
  O14 O 0.99052 0.93251 0.71332 1.00000

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