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Sr8P4Br3

Alexandria ALEX

Alex-ID: agm008499178 · 空间群: C2/m (#12)

基础信息

化学式
Sr8P4Br3
Alex-ID
agm008499178
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
503.99
ų
晶胞参数 a
8.9375
Å
晶胞参数 b
8.9375
Å
晶胞参数 c
8.8990
Å
α 角
60.39
°
β 角
60.39
°
γ 角
91.02
°

组成

元素组成(原子分数)
组成信息
化学式
Sr8P4Br3
Sr
8.00 · 53.3%
P
4.00 · 26.7%
Br
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.0820
eV/atom
形成能
-1.3509
eV/atom
校正后总能量
-60.4382
eV
原始总能量
-60.4382
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3494
eV
费米能级态密度
1.3584
总磁矩
0.9850
μB

其他信息

原型 ID

A3B4C8_84_spg12

分解产物

Sr8P5Br Sr2PBr Sr

计算时间

2024-05-10 12:15:17.728111

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: agm008499178).

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 agm008499178
data_agm008499178
_cell_length_a     8.93754
_cell_length_b     8.93754
_cell_length_c     8.89903
_cell_angle_alpha  60.38874
_cell_angle_beta   60.38874
_cell_angle_gamma  91.02310
_cell_volume       503.98675
_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 0.21758 0.21758 0.03417 1.00000
  Sr2 Sr 0.23478 0.76522 0.50000 1.00000
  Sr3 Sr 0.23287 0.23287 0.51945 1.00000
  Sr4 Sr 0.23456 0.76544 0.00000 1.00000
  Sr5 Sr 0.76544 0.23456 0.00000 1.00000
  Sr6 Sr 0.76713 0.76713 0.48055 1.00000
  Sr7 Sr 0.76522 0.23478 0.50000 1.00000
  Sr8 Sr 0.78242 0.78242 0.96583 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  P4 P 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.00000 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
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