InMo3(PO4)6

Alexandria ALEX

Alex-ID: agm021017549 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

InMo3(PO4)6

Alex-ID

agm021017549

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

493.47

Å³

晶胞参数 a

8.9518

晶胞参数 b

8.9518

晶胞参数 c

8.9518

α 角

58.81

β 角

58.81

γ 角

58.81

组成

元素组成（原子分数）

组成信息

化学式

InMo3(PO4)6

1.00 · 2.9%

3.00 · 8.8%

6.00 · 17.6%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0070

eV/atom

形成能

-2.4585

eV/atom

校正后总能量

-270.3087

原始总能量

-242.8608

电子结构

间接带隙

0.9933

直接带隙

1.0629

费米能级态密度

-0.0245

总磁矩

3.0000

μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

MoPO5 In(PO3)3

计算时间

2024-12-22 22:52:17

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: agm021017549).

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 agm021017549
data_agm021017549
_cell_length_a     8.95181
_cell_length_b     8.95181
_cell_length_c     8.95181
_cell_angle_alpha  58.81119
_cell_angle_beta   58.81119
_cell_angle_gamma  58.81119
_cell_volume       493.47383
_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 0.14009 0.14009 0.14009 1.00000
  Mo1 Mo 0.64224 0.64224 0.64224 1.00000
  Mo2 Mo 0.85697 0.85697 0.85697 1.00000
  Mo3 Mo 0.35779 0.35779 0.35779 1.00000
  P1 P 0.96213 0.53615 0.25048 1.00000
  P2 P 0.53615 0.25048 0.96213 1.00000
  P3 P 0.25048 0.96213 0.53615 1.00000
  P4 P 0.74186 0.03712 0.46981 1.00000
  P5 P 0.46981 0.74186 0.03712 1.00000
  P6 P 0.03712 0.46981 0.74186 1.00000
  O1 O 0.50792 0.28783 0.12895 1.00000
  O2 O 0.28783 0.12895 0.50792 1.00000
  O3 O 0.12895 0.50792 0.28783 1.00000
  O4 O 0.95399 0.70504 0.06651 1.00000
  O5 O 0.97443 0.36303 0.24890 1.00000
  O6 O 0.77722 0.59817 0.40378 1.00000
  O7 O 0.70504 0.06651 0.95399 1.00000
  O8 O 0.59817 0.40378 0.77722 1.00000
  O9 O 0.76221 0.01208 0.64513 1.00000
  O10 O 0.40378 0.77722 0.59817 1.00000
  O11 O 0.91896 0.03091 0.30586 1.00000
  O12 O 0.64513 0.76221 0.01208 1.00000
  O13 O 0.36303 0.24890 0.97443 1.00000
  O14 O 0.06651 0.95399 0.70504 1.00000
  O15 O 0.57999 0.22336 0.43214 1.00000
  O16 O 0.24890 0.97443 0.36303 1.00000
  O17 O 0.43214 0.57999 0.22336 1.00000
  O18 O 0.30586 0.91896 0.03091 1.00000
  O19 O 0.22336 0.43214 0.57999 1.00000
  O20 O 0.01208 0.64513 0.76221 1.00000
  O21 O 0.03091 0.30586 0.91896 1.00000
  O22 O 0.88378 0.51499 0.67674 1.00000
  O23 O 0.67674 0.88378 0.51499 1.00000
  O24 O 0.51499 0.67674 0.88378 1.00000

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