Sc(PO3)3

Alexandria ALEX

Alex-ID: agm005997914 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Sc(PO3)3

Alex-ID

agm005997914

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

361.74

Å³

晶胞参数 a

6.6502

晶胞参数 b

7.6667

晶胞参数 c

8.6027

α 角

74.36

β 角

67.26

γ 角

64.30

组成

元素组成（原子分数）

组成信息

化学式

Sc(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0133

eV/atom

形成能

-2.9624

eV/atom

校正后总能量

-211.3935

原始总能量

-198.7523

电子结构

间接带隙

5.0216

直接带隙

5.0635

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_164_spg9

分解产物

Sc(PO3)3

计算时间

2023-08-10 06:43:07.937614

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: agm005997914).

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 agm005997914
data_agm005997914
_cell_length_a     6.65016
_cell_length_b     7.66671
_cell_length_c     8.60274
_cell_angle_alpha  74.35932
_cell_angle_beta   67.26219
_cell_angle_gamma  64.29715
_cell_volume       361.74238
_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
  Sc1 Sc 0.01273 0.49936 0.99977 1.00000
  Sc2 Sc 0.48815 0.99936 0.49977 1.00000
  P1 P 0.80757 0.53941 0.66848 1.00000
  P2 P 0.98453 0.03941 0.16848 1.00000
  P3 P 0.00291 0.95751 0.83021 1.00000
  P4 P 0.20937 0.45751 0.33021 1.00000
  P5 P 0.57411 0.25254 0.73202 1.00000
  P6 P 0.44133 0.75254 0.23202 1.00000
  O1 O 0.33525 0.24065 0.34334 1.00000
  O2 O 0.08076 0.74065 0.84334 1.00000
  O3 O 0.37250 0.34131 0.88075 1.00000
  O4 O 0.40545 0.84131 0.38075 1.00000
  O5 O 0.16776 0.04872 0.69895 1.00000
  O6 O 0.08457 0.54872 0.19895 1.00000
  O7 O 0.67648 0.70215 0.09923 1.00000
  O8 O 0.52213 0.20215 0.59923 1.00000
  O9 O 0.83007 0.96639 0.32837 1.00000
  O10 O 0.87517 0.46639 0.82837 1.00000
  O11 O 0.63279 0.74340 0.65064 1.00000
  O12 O 0.97318 0.24340 0.15064 1.00000
  O13 O 0.39330 0.55387 0.29992 1.00000
  O14 O 0.75292 0.05387 0.79992 1.00000
  O15 O 0.72308 0.38994 0.63376 1.00000
  O16 O 0.25322 0.88994 0.13376 1.00000
  O17 O 0.92514 0.02226 0.01240 1.00000
  O18 O 0.04020 0.52226 0.51240 1.00000

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