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Pr8Os3SeBr4

Alexandria ALEX

Alex-ID: agm004714827 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pr8Os3SeBr4
Alex-ID
agm004714827
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
483.86
ų
晶胞参数 a
8.4945
Å
晶胞参数 b
9.1677
Å
晶胞参数 c
8.4937
Å
α 角
117.61
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr8Os3SeBr4
Pr
8.00 · 50.0%
Os
3.00 · 18.8%
Se
1.00 · 6.3%
Br
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0690
eV/atom
形成能
-0.8792
eV/atom
校正后总能量
-96.2107
eV
原始总能量
-96.2107
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
8.1303
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

Pr3Os Pr3OsBr3 PrSe Pr2Os2Br

计算时间

2023-02-05 09:14:48.101892

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: agm004714827).

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 agm004714827
data_agm004714827
_cell_length_a     8.49448
_cell_length_b     9.16766
_cell_length_c     8.49372
_cell_angle_alpha  117.61258
_cell_angle_beta   120.00295
_cell_angle_gamma  90.00000
_cell_volume       483.86460
_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 0.24240 0.69697 0.95469 1.00000
  Pr2 Pr 0.24240 0.69693 0.48480 1.00000
  Pr3 Pr 0.26642 0.29943 0.53284 1.00000
  Pr4 Pr 0.71228 0.69697 0.95469 1.00000
  Pr5 Pr 0.28772 0.30303 0.04531 1.00000
  Pr6 Pr 0.73358 0.70057 0.46716 1.00000
  Pr7 Pr 0.75760 0.30307 0.51520 1.00000
  Pr8 Pr 0.75760 0.30303 0.04531 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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