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AcSnBr5

Alexandria ALEX

Alex-ID: agm077928286 · 空间群: P2_1/m (#11)

基础信息

化学式
AcSnBr5
Alex-ID
agm077928286
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
568.71
ų
晶胞参数 a
8.2858
Å
晶胞参数 b
4.5958
Å
晶胞参数 c
15.0845
Å
α 角
90.00
°
β 角
98.09
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcSnBr5
Ac
2.00 · 14.3%
Sn
2.00 · 14.3%
Br
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0092
eV/atom
形成能
-1.5006
eV/atom
校正后总能量
-53.9600
eV
原始总能量
-53.9600
eV

电子结构

间接带隙
2.5182
eV
直接带隙
2.6269
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_805_spg11

分解产物

SnBr2 AcBr3

计算时间

2025-01-09 00:37:00

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: agm077928286).

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 agm077928286
data_agm077928286
_cell_length_a     8.28581
_cell_length_b     4.59584
_cell_length_c     15.08451
_cell_angle_alpha  90.00000
_cell_angle_beta   98.08933
_cell_angle_gamma  90.00000
_cell_volume       568.70583
_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
  Ac1 Ac 0.73011 0.25000 0.41797 1.00000
  Ac2 Ac 0.26989 0.75000 0.58203 1.00000
  Sn1 Sn 0.39019 0.25000 0.88197 1.00000
  Sn2 Sn 0.60981 0.75000 0.11803 1.00000
  Br1 Br 0.87042 0.75000 0.55399 1.00000
  Br2 Br 0.12958 0.25000 0.44601 1.00000
  Br3 Br 0.70055 0.25000 0.98939 1.00000
  Br4 Br 0.29945 0.75000 0.01061 1.00000
  Br5 Br 0.53730 0.25000 0.59553 1.00000
  Br6 Br 0.46270 0.75000 0.40447 1.00000
  Br7 Br 0.85561 0.75000 0.29905 1.00000
  Br8 Br 0.14439 0.25000 0.70095 1.00000
  Br9 Br 0.49386 0.25000 0.21613 1.00000
  Br10 Br 0.50614 0.75000 0.78387 1.00000
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