Pr4SiBr5

Alexandria ALEX

Alex-ID: agm003655643 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pr4SiBr5

Alex-ID

agm003655643

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

341.72

Å³

晶胞参数 a

4.2275

晶胞参数 b

8.7645

晶胞参数 c

9.7234

α 角

103.32

β 角

102.56

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr4SiBr5

4.00 · 40.0%

1.00 · 10.0%

5.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5227

eV/atom

校正后总能量

-48.1506

原始总能量

-48.1506

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.4104

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C5_10_spg12

分解产物

Pr4SiBr5

计算时间

2022-04-08 02:33:20.436362

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: agm003655643).

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 agm003655643
data_agm003655643
_cell_length_a     4.22751
_cell_length_b     8.76447
_cell_length_c     9.72338
_cell_angle_alpha  103.31766
_cell_angle_beta   102.55573
_cell_angle_gamma  90.00000
_cell_volume       341.72124
_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 0.34804 0.91732 0.69608 1.00000
  Pr2 Pr 0.99968 0.77470 0.99936 1.00000
  Pr3 Pr 0.65196 0.08268 0.30392 1.00000
  Pr4 Pr 0.00032 0.22530 0.00064 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.83351 0.66769 0.66703 1.00000
  Br2 Br 0.82961 0.15897 0.65923 1.00000
  Br3 Br 0.17039 0.84103 0.34077 1.00000
  Br4 Br 0.50000 0.50000 0.00000 1.00000
  Br5 Br 0.16649 0.33231 0.33297 1.00000

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