Pr6OsBr10

Alexandria ALEX

Alex-ID: agm005221697 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pr6OsBr10

Alex-ID

agm005221697

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

643.24

Å³

晶胞参数 a

7.7628

晶胞参数 b

9.4813

晶胞参数 c

9.8147

α 角

108.41

β 角

96.57

γ 角

105.84

组成

元素组成（原子分数）

组成信息

化学式

Pr6OsBr10

6.00 · 35.3%

1.00 · 5.9%

10.00 · 58.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5717

eV/atom

校正后总能量

-83.3807

原始总能量

-83.3807

电子结构

间接带隙

0.2106

直接带隙

0.2234

费米能级态密度

3.5451

总磁矩

0.0020

μB

其他信息

原型 ID

AB6C10_7_spg2

分解产物

Pr6OsBr10

计算时间

2023-05-07 11:42:08.054066

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: agm005221697).

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 agm005221697
data_agm005221697
_cell_length_a     7.76285
_cell_length_b     9.48133
_cell_length_c     9.81473
_cell_angle_alpha  108.41468
_cell_angle_beta   96.57207
_cell_angle_gamma  105.83857
_cell_volume       643.24253
_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 0.53404 0.21463 0.41266 1.00000
  Pr2 Pr 0.46596 0.78537 0.58734 1.00000
  Pr3 Pr 0.13112 0.35522 0.31205 1.00000
  Pr4 Pr 0.86888 0.64478 0.68795 1.00000
  Pr5 Pr 0.63604 0.55568 0.25193 1.00000
  Pr6 Pr 0.36396 0.44432 0.74807 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.15665 0.04318 0.22578 1.00000
  Br2 Br 0.84335 0.95682 0.77422 1.00000
  Br3 Br 0.25750 0.42108 0.05240 1.00000
  Br4 Br 0.74250 0.57892 0.94760 1.00000
  Br5 Br 0.70812 0.24863 0.15576 1.00000
  Br6 Br 0.29188 0.75137 0.84424 1.00000
  Br7 Br 0.05128 0.67576 0.42141 1.00000
  Br8 Br 0.94872 0.32424 0.57859 1.00000
  Br9 Br 0.40789 0.12817 0.66633 1.00000
  Br10 Br 0.59211 0.87183 0.33367 1.00000

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