In(PO3)3

Alexandria ALEX

Alex-ID: agm005998426 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

In(PO3)3

Alex-ID

agm005998426

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

361.73

Å³

晶胞参数 a

6.6940

晶胞参数 b

7.6731

晶胞参数 c

8.5627

α 角

74.44

β 角

66.99

γ 角

64.14

组成

元素组成（原子分数）

组成信息

化学式

In(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

0.0047

eV/atom

形成能

-2.5456

eV/atom

校正后总能量

-193.4318

原始总能量

-180.7906

电子结构

间接带隙

4.3920

直接带隙

4.3920

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_357_spg9

分解产物

In(PO3)3

计算时间

2023-08-10 06:43:20.497065

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: agm005998426).

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 agm005998426
data_agm005998426
_cell_length_a     6.69403
_cell_length_b     7.67313
_cell_length_c     8.56268
_cell_angle_alpha  74.44021
_cell_angle_beta   66.99047
_cell_angle_gamma  64.13832
_cell_volume       361.73487
_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
  In1 In 0.01532 0.49774 0.99858 1.00000
  In2 In 0.48836 0.99774 0.49858 1.00000
  P1 P 0.81171 0.53676 0.66888 1.00000
  P2 P 0.98265 0.03676 0.16888 1.00000
  P3 P 0.00396 0.95772 0.82880 1.00000
  P4 P 0.20952 0.45772 0.32880 1.00000
  P5 P 0.57836 0.25445 0.73082 1.00000
  P6 P 0.43636 0.75445 0.23082 1.00000
  O1 O 0.33524 0.24101 0.33226 1.00000
  O2 O 0.09150 0.74101 0.83226 1.00000
  O3 O 0.38856 0.33860 0.88811 1.00000
  O4 O 0.38474 0.83860 0.38811 1.00000
  O5 O 0.16569 0.05693 0.70684 1.00000
  O6 O 0.07055 0.55693 0.20684 1.00000
  O7 O 0.67181 0.71549 0.09883 1.00000
  O8 O 0.51387 0.21549 0.59883 1.00000
  O9 O 0.84023 0.95711 0.33285 1.00000
  O10 O 0.86981 0.45711 0.83285 1.00000
  O11 O 0.63794 0.74167 0.65660 1.00000
  O12 O 0.96379 0.24167 0.15660 1.00000
  O13 O 0.39727 0.55183 0.28984 1.00000
  O14 O 0.76107 0.05183 0.78984 1.00000
  O15 O 0.72807 0.39082 0.62900 1.00000
  O16 O 0.25211 0.89082 0.12900 1.00000
  O17 O 0.91616 0.01738 0.01644 1.00000
  O18 O 0.05002 0.51738 0.51644 1.00000

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