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Pr3(SbBr)2

Alexandria ALEX

Alex-ID: agm003307698 · 空间群: C2/m (#12)

基础信息

化学式
Pr3(SbBr)2
Alex-ID
agm003307698
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
251.80
ų
晶胞参数 a
4.4671
Å
晶胞参数 b
7.8312
Å
晶胞参数 c
7.7394
Å
α 角
103.15
°
β 角
106.77
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3(SbBr)2
Pr
3.00 · 42.9%
Sb
2.00 · 28.6%
Br
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1245
eV/atom
形成能
-1.3144
eV/atom
校正后总能量
-35.1431
eV
原始总能量
-35.1431
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.0070
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_29_spg12

分解产物

Pr2SbBr2 PrSb

计算时间

2022-01-23 04:59:10.074736

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: agm003307698).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003307698
data_agm003307698
_cell_length_a     4.46713
_cell_length_b     7.83118
_cell_length_c     7.73941
_cell_angle_alpha  103.15189
_cell_angle_beta   106.77394
_cell_angle_gamma  90.00000
_cell_volume       251.80029
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.24372 0.77043 0.48743 1.00000
  Pr3 Pr 0.75628 0.22957 0.51257 1.00000
  Sb1 Sb 0.38627 0.14616 0.77255 1.00000
  Sb2 Sb 0.61373 0.85384 0.22745 1.00000
  Br1 Br 0.14014 0.36584 0.28029 1.00000
  Br2 Br 0.85986 0.63416 0.71971 1.00000
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