SnPO4

Alexandria ALEX

Alex-ID: agm005248467 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

SnPO4

Alex-ID

agm005248467

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

364.25

Å³

晶胞参数 a

9.0708

晶胞参数 b

5.3063

晶胞参数 c

10.7915

α 角

44.53

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SnPO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1753

eV/atom

形成能

-2.2372

eV/atom

校正后总能量

-170.6750

原始总能量

-159.4383

电子结构

间接带隙

0.0000

直接带隙

0.0398

费米能级态密度

5.2884

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_4011_spg14

分解产物

SnP2O7 Sn3(PO4)2 SnO2

计算时间

2023-05-10 04:41:08.456185

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: agm005248467).

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 agm005248467
data_agm005248467
_cell_length_a     9.07082
_cell_length_b     5.30629
_cell_length_c     10.79148
_cell_angle_alpha  44.52915
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.25463
_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
  Sn1 Sn 0.26798 0.59321 0.56246 1.00000
  Sn2 Sn 0.23202 0.59321 0.06246 1.00000
  Sn3 Sn 0.76798 0.40679 0.93754 1.00000
  Sn4 Sn 0.73202 0.40679 0.43754 1.00000
  P1 P 0.05563 0.88468 0.22117 1.00000
  P2 P 0.94437 0.11532 0.77883 1.00000
  P3 P 0.55563 0.11532 0.27883 1.00000
  P4 P 0.44437 0.88468 0.72117 1.00000
  O1 O 0.12393 0.25295 0.05328 1.00000
  O2 O 0.11397 0.57859 0.24514 1.00000
  O3 O 0.61397 0.42141 0.25486 1.00000
  O4 O 0.91609 0.18336 0.61589 1.00000
  O5 O 0.88603 0.42141 0.75486 1.00000
  O6 O 0.88121 0.91118 0.19336 1.00000
  O7 O 0.38603 0.57859 0.74514 1.00000
  O8 O 0.41609 0.81664 0.88411 1.00000
  O9 O 0.62393 0.74705 0.44672 1.00000
  O10 O 0.38121 0.08882 0.30664 1.00000
  O11 O 0.87607 0.74705 0.94672 1.00000
  O12 O 0.37607 0.25295 0.55328 1.00000
  O13 O 0.08391 0.81664 0.38411 1.00000
  O14 O 0.61879 0.91118 0.69336 1.00000
  O15 O 0.11879 0.08882 0.80664 1.00000
  O16 O 0.58391 0.18336 0.11589 1.00000

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