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Sm4IrBr5

Alexandria ALEX

Alex-ID: agm014337039 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Sm4IrBr5
Alex-ID
agm014337039
元素数
3
位点数
10
空间群
Cmmm (#65)
晶系
orthorhombic
体积
353.23
ų
晶胞参数 a
10.1144
Å
晶胞参数 b
10.1144
Å
晶胞参数 c
8.6640
Å
α 角
90.00
°
β 角
90.00
°
γ 角
156.51
°

组成

元素组成（原子分数）
组成信息
化学式
Sm4IrBr5
Sm
4.00 · 40.0%
Ir
1.00 · 10.0%
Br
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0417
eV/atom
形成能
-1.4524
eV/atom
校正后总能量
-50.6432
eV
原始总能量
-50.6432
eV

电子结构

间接带隙
0.1483
eV
直接带隙
0.2592
eV
费米能级态密度
3.4656
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_9_spg12

分解产物

Sm10Ir2Br15 Sm3IrBr3 Sm

计算时间

2024-12-20 21:35:47

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: agm014337039).

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 agm014337039
data_agm014337039
_cell_length_a     10.11439
_cell_length_b     10.11439
_cell_length_c     8.66396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.51334
_cell_volume       353.23391
_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 0.85915 0.14085 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.21510 1.00000
  Sm3 Sm 0.14085 0.85915 0.00000 1.00000
  Sm4 Sm 0.50000 0.50000 0.78490 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.34044 0.65956 0.24234 1.00000
  Br2 Br 0.34044 0.65956 0.75766 1.00000
  Br3 Br 0.65956 0.34044 0.24234 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
  Br5 Br 0.65956 0.34044 0.75766 1.00000
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