Pr4P2Br5

Alexandria ALEX

Alex-ID: agm003362091 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Pr4P2Br5

Alex-ID

agm003362091

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

436.28

Å³

晶胞参数 a

4.8381

晶胞参数 b

12.1709

晶胞参数 c

9.8884

α 角

127.98

β 角

104.16

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr4P2Br5

4.00 · 36.4%

2.00 · 18.2%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.6352

eV/atom

形成能

-1.1278

eV/atom

校正后总能量

-50.7259

原始总能量

-50.7259

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.1998

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_506_spg71

分解产物

Pr2PBr2 PrP PrBr3

计算时间

2022-02-05 12:25:43.896699

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: agm003362091).

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 agm003362091
data_agm003362091
_cell_length_a     4.83813
_cell_length_b     12.17094
_cell_length_c     9.88837
_cell_angle_alpha  127.98224
_cell_angle_beta   104.16040
_cell_angle_gamma  90.00000
_cell_volume       436.28225
_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 0.67639 0.67639 0.35277 1.00000
  Pr2 Pr 1.00000 0.14560 1.00000 1.00000
  Pr3 Pr 0.32361 0.32361 0.64723 1.00000
  Pr4 Pr 0.00000 0.85440 0.00000 1.00000
  P1 P 0.15229 0.15229 0.30458 1.00000
  P2 P 0.84771 0.84771 0.69542 1.00000
  Br1 Br 0.13333 0.47975 0.26666 1.00000
  Br2 Br 0.86667 0.52025 0.73334 1.00000
  Br3 Br 0.13333 0.78691 0.26666 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.86667 0.21309 0.73334 1.00000

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