Pr9(OsI7)2

Alexandria ALEX

Alex-ID: agm005585263 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Pr9(OsI7)2

Alex-ID

agm005585263

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

992.15

Å³

晶胞参数 a

9.4346

晶胞参数 b

9.4346

晶胞参数 c

12.8707

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Pr9(OsI7)2

9.00 · 36.0%

2.00 · 8.0%

14.00 · 56.0%

能量与稳定性

凸包上方能量

0.2392

eV/atom

形成能

-0.9372

eV/atom

校正后总能量

-110.6471

原始总能量

-110.6471

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

19.2313

总磁矩

4.3981

μB

其他信息

原型 ID

A2B9C14_0_spg147

分解产物

Pr10Os2I15 Pr6OsI10 Pr2Os2I

计算时间

2023-06-08 23:30:14.944439

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: agm005585263).

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 agm005585263
data_agm005585263
_cell_length_a     9.43456
_cell_length_b     9.43456
_cell_length_c     12.87074
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99998
_cell_volume       992.15015
_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
  Pr1 Pr 0.28546 0.90168 0.33874 1.00000
  Pr2 Pr 0.09832 0.38378 0.33874 1.00000
  Pr3 Pr 0.33333 0.66667 0.05441 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  Pr5 Pr 0.38378 0.28546 0.66126 1.00000
  Pr6 Pr 0.61622 0.71454 0.33874 1.00000
  Pr7 Pr 0.66667 0.33333 0.94559 1.00000
  Pr8 Pr 0.90168 0.61622 0.66126 1.00000
  Pr9 Pr 0.71454 0.09832 0.66126 1.00000
  Os1 Os 0.33333 0.66667 0.26244 1.00000
  Os2 Os 0.66667 0.33333 0.73756 1.00000
  I1 I 0.04542 0.68461 0.90672 1.00000
  I2 I 0.31402 0.91214 0.59798 1.00000
  I3 I 0.08786 0.40188 0.59798 1.00000
  I4 I 1.00000 1.00000 0.25831 1.00000
  I5 I 0.00000 0.00000 0.74169 1.00000
  I6 I 0.31539 0.36081 0.90672 1.00000
  I7 I 0.63919 0.95458 0.90671 1.00000
  I8 I 0.40188 0.31402 0.40202 1.00000
  I9 I 0.59812 0.68598 0.59798 1.00000
  I10 I 0.36081 0.04542 0.09329 1.00000
  I11 I 0.68461 0.63919 0.09328 1.00000
  I12 I 0.91214 0.59812 0.40202 1.00000
  I13 I 0.68598 0.08786 0.40202 1.00000
  I14 I 0.95458 0.31539 0.09328 1.00000

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