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Sm2In5Br12

Alexandria ALEX

Alex-ID: agm005646927 · 空间群: C2/m (#12)

基础信息

化学式
Sm2In5Br12
Alex-ID
agm005646927
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
644.07
ų
晶胞参数 a
7.6326
Å
晶胞参数 b
9.9577
Å
晶胞参数 c
9.9577
Å
α 角
63.24
°
β 角
75.06
°
γ 角
75.06
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2In5Br12
Sm
2.00 · 10.5%
In
5.00 · 26.3%
Br
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0616
eV/atom
形成能
-1.1325
eV/atom
校正后总能量
-64.8867
eV
原始总能量
-64.8867
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1236
eV
费米能级态密度
5.8356
总磁矩
0.5022
μB

其他信息

原型 ID

A2B5C12_282_spg12

分解产物

SmIn2Br5 InBr2

计算时间

2023-06-23 03:38:55.203281

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: agm005646927).

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 agm005646927
data_agm005646927
_cell_length_a     7.63258
_cell_length_b     9.95773
_cell_length_c     9.95773
_cell_angle_alpha  63.24380
_cell_angle_beta   75.06020
_cell_angle_gamma  75.06020
_cell_volume       644.07113
_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
  Sm1 Sm 1.00000 0.74944 0.25056 1.00000
  Sm2 Sm 0.00000 0.25056 0.74944 1.00000
  In1 In 0.00103 0.25140 0.25140 1.00000
  In2 In 0.51576 0.34880 0.34880 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.48424 0.65120 0.65120 1.00000
  In5 In 0.99897 0.74860 0.74860 1.00000
  Br1 Br 0.20277 0.91730 0.91730 1.00000
  Br2 Br 0.22821 0.13985 0.52234 1.00000
  Br3 Br 0.22821 0.52234 0.13985 1.00000
  Br4 Br 0.74587 0.09287 0.71042 1.00000
  Br5 Br 0.74587 0.71042 0.09287 1.00000
  Br6 Br 0.79401 0.47835 0.47835 1.00000
  Br7 Br 0.20599 0.52165 0.52165 1.00000
  Br8 Br 0.25413 0.90713 0.28958 1.00000
  Br9 Br 0.25413 0.28958 0.90713 1.00000
  Br10 Br 0.77179 0.86015 0.47766 1.00000
  Br11 Br 0.77179 0.47766 0.86015 1.00000
  Br12 Br 0.79723 0.08270 0.08270 1.00000
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