Pr4Ru2Br5

Alexandria ALEX

Alex-ID: agm005684377 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Pr4Ru2Br5

Alex-ID

agm005684377

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

344.16

Å³

晶胞参数 a

4.2288

晶胞参数 b

8.4465

晶胞参数 c

10.7306

α 角

113.18

β 角

101.36

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr4Ru2Br5

4.00 · 36.4%

2.00 · 18.2%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.2960

eV/atom

形成能

-0.9690

eV/atom

校正后总能量

-56.7106

原始总能量

-56.7106

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.6719

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_178_spg71

分解产物

Pr6RuBr10 Pr3RuBr3 Ru

计算时间

2023-06-21 10:17:15.107830

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: agm005684377).

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 agm005684377
data_agm005684377
_cell_length_a     4.22882
_cell_length_b     8.44648
_cell_length_c     10.73059
_cell_angle_alpha  113.17680
_cell_angle_beta   101.36455
_cell_angle_gamma  90.00000
_cell_volume       344.15920
_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 0.68616 0.68616 0.37232 1.00000
  Pr2 Pr 1.00000 0.28233 1.00000 1.00000
  Pr3 Pr 0.31384 0.31384 0.62768 1.00000
  Pr4 Pr 0.00000 0.71767 0.00000 1.00000
  Ru1 Ru 0.56182 0.56182 0.12365 1.00000
  Ru2 Ru 0.43818 0.43818 0.87635 1.00000
  Br1 Br 0.17235 0.40025 0.34470 1.00000
  Br2 Br 0.82765 0.59975 0.65530 1.00000
  Br3 Br 0.17235 0.94445 0.34470 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.82765 0.05555 0.65530 1.00000

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