导航

HEAS Data Platform · 材料科学计算数据库

SrPuBr6

Alexandria ALEX

Alex-ID: agm003763201 · 空间群: R-3 (#148)

基础信息

化学式
SrPuBr6
Alex-ID
agm003763201
元素数
3
位点数
8
空间群
R-3 (#148)
晶系
trigonal
体积
301.76
ų
晶胞参数 a
7.2156
Å
晶胞参数 b
7.2163
Å
晶胞参数 c
7.8844
Å
α 角
62.76
°
β 角
62.75
°
γ 角
59.98
°

组成

元素组成(原子分数)
组成信息
化学式
SrPuBr6
Sr
1.00 · 12.5%
Pu
1.00 · 12.5%
Br
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0269
eV/atom
形成能
-1.5704
eV/atom
校正后总能量
-38.6216
eV
原始总能量
-38.6216
eV

电子结构

间接带隙
0.2304
eV
直接带隙
0.2594
eV
费米能级态密度
7.1401
总磁矩
-4.0000
μB

其他信息

原型 ID

ABC6_112_spg2

分解产物

SrPuBr6

计算时间

2022-04-19 22:33:27.568440

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: agm003763201).

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 agm003763201
data_agm003763201
_cell_length_a     7.21562
_cell_length_b     7.21630
_cell_length_c     7.88441
_cell_angle_alpha  62.76144
_cell_angle_beta   62.74850
_cell_angle_gamma  59.98102
_cell_volume       301.75689
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.06475 0.40071 0.76051 1.00000
  Br2 Br 0.77377 0.06479 0.76071 1.00000
  Br3 Br 0.59924 0.22618 0.23944 1.00000
  Br4 Br 0.22623 0.93521 0.23929 1.00000
  Br5 Br 0.93525 0.59929 0.23949 1.00000
  Br6 Br 0.40076 0.77382 0.76056 1.00000
获取直接链接