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In6PO12

Alexandria ALEX

Alex-ID: agm003687828 · 空间群: R-3 (#148)

基础信息

化学式
In6PO12
Alex-ID
agm003687828
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
229.99
ų
晶胞参数 a
6.2003
Å
晶胞参数 b
6.2003
Å
晶胞参数 c
6.2003
Å
α 角
98.33
°
β 角
98.33
°
γ 角
98.33
°

组成

元素组成(原子分数)
组成信息
化学式
In6PO12
In
6.00 · 31.6%
P
1.00 · 5.3%
O
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1573
eV/atom
形成能
-1.9354
eV/atom
校正后总能量
-118.2993
eV
原始总能量
-109.8718
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.6610
总磁矩
1.1111
μB

其他信息

原型 ID

AB6C12_59_spg148

分解产物

InPO4 InO5 In2O3

计算时间

2022-04-13 03:58:17.336224

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: agm003687828).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003687828
data_agm003687828
_cell_length_a     6.20034
_cell_length_b     6.20034
_cell_length_c     6.20034
_cell_angle_alpha  98.32883
_cell_angle_beta   98.32883
_cell_angle_gamma  98.32883
_cell_volume       229.99379
_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 0.69670 0.86251 0.39406 1.00000
  In2 In 0.60594 0.30330 0.13749 1.00000
  In3 In 0.13749 0.60594 0.30330 1.00000
  In4 In 0.30330 0.13749 0.60594 1.00000
  In5 In 0.39406 0.69670 0.86251 1.00000
  In6 In 0.86251 0.39406 0.69670 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82540 0.57238 0.39848 1.00000
  O2 O 0.39848 0.82540 0.57238 1.00000
  O3 O 0.57238 0.39848 0.82540 1.00000
  O4 O 0.17460 0.42762 0.60152 1.00000
  O5 O 0.60152 0.17460 0.42762 1.00000
  O6 O 0.42762 0.60152 0.17460 1.00000
  O7 O 0.06767 0.97454 0.27769 1.00000
  O8 O 0.02546 0.72231 0.93233 1.00000
  O9 O 0.72231 0.93233 0.02546 1.00000
  O10 O 0.93233 0.02546 0.72231 1.00000
  O11 O 0.97454 0.27769 0.06767 1.00000
  O12 O 0.27769 0.06767 0.97454 1.00000
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