P3IrO9

Alexandria ALEX

Alex-ID: agm005997594 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

P3IrO9

Alex-ID

agm005997594

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

333.44

Å³

晶胞参数 a

6.5756

晶胞参数 b

7.4219

晶胞参数 c

8.3573

α 角

73.78

β 角

66.83

γ 角

63.71

组成

元素组成（原子分数）

组成信息

化学式

P3IrO9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0243

eV/atom

形成能

-2.2208

eV/atom

校正后总能量

-197.1686

原始总能量

-184.5274

电子结构

间接带隙

2.0411

直接带隙

2.0891

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_33_spg9

分解产物

P3IrO9

计算时间

2023-08-10 06:14:35.505538

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: agm005997594).

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 agm005997594
data_agm005997594
_cell_length_a     6.57562
_cell_length_b     7.42193
_cell_length_c     8.35728
_cell_angle_alpha  73.77909
_cell_angle_beta   66.83335
_cell_angle_gamma  63.70541
_cell_volume       333.43620
_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
  P1 P 0.79832 0.54815 0.67469 1.00000
  P2 P 0.97884 0.04815 0.17469 1.00000
  P3 P 0.01471 0.95269 0.81799 1.00000
  P4 P 0.21461 0.45269 0.31799 1.00000
  P5 P 0.55726 0.24987 0.73952 1.00000
  P6 P 0.45335 0.74987 0.23952 1.00000
  Ir1 Ir 0.00806 0.50056 0.99685 1.00000
  Ir2 Ir 0.49453 0.00056 0.49685 1.00000
  O1 O 0.34324 0.22628 0.32251 1.00000
  O2 O 0.10796 0.72628 0.82251 1.00000
  O3 O 0.35255 0.30059 0.90614 1.00000
  O4 O 0.44072 0.80059 0.40614 1.00000
  O5 O 0.15888 0.06048 0.67061 1.00000
  O6 O 0.11002 0.56048 0.17061 1.00000
  O7 O 0.67726 0.71694 0.08514 1.00000
  O8 O 0.52065 0.21694 0.58514 1.00000
  O9 O 0.83874 0.94652 0.33258 1.00000
  O10 O 0.88217 0.44652 0.83258 1.00000
  O11 O 0.63788 0.76913 0.67478 1.00000
  O12 O 0.91821 0.26913 0.17478 1.00000
  O13 O 0.39544 0.54994 0.30143 1.00000
  O14 O 0.75320 0.04994 0.80143 1.00000
  O15 O 0.67164 0.41880 0.65459 1.00000
  O16 O 0.25497 0.91880 0.15459 1.00000
  O17 O 0.95966 0.01756 0.00101 1.00000
  O18 O 0.02177 0.51756 0.50101 1.00000

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