Sb(PO3)4

Alexandria ALEX

Alex-ID: agm005290665 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Sb(PO3)4

Alex-ID

agm005290665

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

436.10

Å³

晶胞参数 a

8.7173

晶胞参数 b

8.7173

晶胞参数 c

9.2777

α 角

59.06

β 角

59.06

γ 角

48.51

组成

元素组成（原子分数）

组成信息

化学式

Sb(PO3)4

2.00 · 5.9%

8.00 · 23.5%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0353

eV/atom

形成能

-2.3757

eV/atom

校正后总能量

-251.2951

原始总能量

-234.4402

电子结构

间接带隙

0.0000

直接带隙

0.0007

费米能级态密度

11.7446

总磁矩

0.0104

μB

其他信息

原型 ID

AB4C12_9_spg15

分解产物

SbP2O7 P2O5

计算时间

2024-10-06 19:18:29

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: agm005290665).

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 agm005290665
data_agm005290665
_cell_length_a     8.71729
_cell_length_b     8.71729
_cell_length_c     9.27769
_cell_angle_alpha  59.05786
_cell_angle_beta   59.05786
_cell_angle_gamma  48.50764
_cell_volume       436.10339
_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 0.79241 0.20759 0.25000 1.00000
  Sb2 Sb 0.20759 0.79241 0.75000 1.00000
  P1 P 0.38627 0.33867 0.12458 1.00000
  P2 P 0.73109 0.98554 0.68463 1.00000
  P3 P 0.98554 0.73109 0.18463 1.00000
  P4 P 0.66133 0.61373 0.37542 1.00000
  P5 P 0.33867 0.38627 0.62458 1.00000
  P6 P 0.01446 0.26891 0.81537 1.00000
  P7 P 0.26891 0.01446 0.31537 1.00000
  P8 P 0.61373 0.66133 0.87542 1.00000
  O1 O 0.57314 0.18892 0.20197 1.00000
  O2 O 0.24463 0.01550 0.48944 1.00000
  O3 O 0.29583 0.20342 0.16475 1.00000
  O4 O 0.01600 0.10445 0.80131 1.00000
  O5 O 0.89555 0.98400 0.69869 1.00000
  O6 O 0.19177 0.50498 0.24014 1.00000
  O7 O 0.81108 0.42686 0.29803 1.00000
  O8 O 0.50498 0.19177 0.74014 1.00000
  O9 O 0.98450 0.75537 0.01056 1.00000
  O10 O 0.79658 0.70417 0.33525 1.00000
  O11 O 0.55258 0.58097 0.56696 1.00000
  O12 O 0.41903 0.44742 0.93304 1.00000
  O13 O 0.58097 0.55258 0.06696 1.00000
  O14 O 0.44742 0.41903 0.43304 1.00000
  O15 O 0.20342 0.29583 0.66475 1.00000
  O16 O 0.01550 0.24463 0.98944 1.00000
  O17 O 0.49502 0.80823 0.25986 1.00000
  O18 O 0.18892 0.57314 0.70197 1.00000
  O19 O 0.80823 0.49502 0.75986 1.00000
  O20 O 0.10445 0.01600 0.30131 1.00000
  O21 O 0.98400 0.89555 0.19869 1.00000
  O22 O 0.70417 0.79658 0.83525 1.00000
  O23 O 0.75537 0.98450 0.51056 1.00000
  O24 O 0.42686 0.81108 0.79803 1.00000

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