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Pr7SnBr12

Alexandria ALEX

Alex-ID: agm005803261 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Pr7SnBr12
Alex-ID
agm005803261
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
724.36
ų
晶胞参数 a
9.6775
Å
晶胞参数 b
9.6775
Å
晶胞参数 c
9.6775
Å
α 角
108.39
°
β 角
108.39
°
γ 角
108.39
°

组成

元素组成（原子分数）
组成信息
化学式
Pr7SnBr12
Pr
7.00 · 35.0%
Sn
1.00 · 5.0%
Br
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0291
eV/atom
形成能
-1.6004
eV/atom
校正后总能量
-89.5732
eV
原始总能量
-89.5732
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
9.4568
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_30_spg148

分解产物

Pr2Br5 Pr5Sn3Br PrBr2

计算时间

2023-07-15 13:33:07.058358

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: agm005803261).

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 agm005803261
data_agm005803261
_cell_length_a     9.67747
_cell_length_b     9.67747
_cell_length_c     9.67747
_cell_angle_alpha  108.38642
_cell_angle_beta   108.38642
_cell_angle_gamma  108.38641
_cell_volume       724.35873
_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 0.95700 0.65709 0.88060 1.00000
  Pr2 Pr 0.34291 0.11940 0.04300 1.00000
  Pr3 Pr 0.11940 0.04300 0.34291 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Pr5 Pr 0.88060 0.95700 0.65709 1.00000
  Pr6 Pr 0.65709 0.88060 0.95700 1.00000
  Pr7 Pr 0.04300 0.34291 0.11940 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.92188 0.30505 0.77263 1.00000
  Br2 Br 0.69495 0.22737 0.07812 1.00000
  Br3 Br 0.47494 0.16223 0.39382 1.00000
  Br4 Br 0.83777 0.60618 0.52506 1.00000
  Br5 Br 0.22737 0.07812 0.69495 1.00000
  Br6 Br 0.60618 0.52506 0.83777 1.00000
  Br7 Br 0.39382 0.47494 0.16223 1.00000
  Br8 Br 0.77263 0.92188 0.30505 1.00000
  Br9 Br 0.16223 0.39382 0.47494 1.00000
  Br10 Br 0.52506 0.83777 0.60618 1.00000
  Br11 Br 0.30505 0.77263 0.92188 1.00000
  Br12 Br 0.07812 0.69495 0.22737 1.00000
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