Pm7RuBr12

Alexandria ALEX

Alex-ID: agm005803085 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Pm7RuBr12

Alex-ID

agm005803085

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

723.02

Å³

晶胞参数 a

9.5119

晶胞参数 b

9.5119

晶胞参数 c

9.5119

α 角

106.67

β 角

106.67

γ 角

106.67

组成

元素组成（原子分数）

组成信息

化学式

Pm7RuBr12

7.00 · 35.0%

1.00 · 5.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5880

eV/atom

校正后总能量

-94.3653

原始总能量

-94.3653

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.8014

总磁矩

0.8380

μB

其他信息

原型 ID

AB7C12_6_spg148

分解产物

Pm7RuBr12

计算时间

2023-07-15 13:27:05.568442

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: agm005803085).

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 agm005803085
data_agm005803085
_cell_length_a     9.51187
_cell_length_b     9.51187
_cell_length_c     9.51187
_cell_angle_alpha  106.67223
_cell_angle_beta   106.67223
_cell_angle_gamma  106.67223
_cell_volume       723.02164
_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
  Pm1 Pm 0.98171 0.69142 0.89868 1.00000
  Pm2 Pm 0.30858 0.10132 0.01829 1.00000
  Pm3 Pm 0.10132 0.01829 0.30858 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.89868 0.98171 0.69142 1.00000
  Pm6 Pm 0.69142 0.89868 0.98171 1.00000
  Pm7 Pm 0.01829 0.30858 0.10132 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.92780 0.32102 0.78069 1.00000
  Br2 Br 0.67898 0.21931 0.07220 1.00000
  Br3 Br 0.45966 0.16809 0.37927 1.00000
  Br4 Br 0.83191 0.62073 0.54034 1.00000
  Br5 Br 0.21931 0.07220 0.67898 1.00000
  Br6 Br 0.62073 0.54034 0.83191 1.00000
  Br7 Br 0.37927 0.45966 0.16809 1.00000
  Br8 Br 0.78069 0.92780 0.32102 1.00000
  Br9 Br 0.16809 0.37927 0.45966 1.00000
  Br10 Br 0.54034 0.83191 0.62073 1.00000
  Br11 Br 0.32102 0.78069 0.92780 1.00000
  Br12 Br 0.07220 0.67898 0.21931 1.00000

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