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Sc2I2Br

Alexandria ALEX

Alex-ID: agm005877164 · 空间群: C2/m (#12)

基础信息

化学式
Sc2I2Br
Alex-ID
agm005877164
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
354.10
ų
晶胞参数 a
3.8646
Å
晶胞参数 b
10.6613
Å
晶胞参数 c
14.0532
Å
α 角
141.18
°
β 角
97.90
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2I2Br
Sc
4.00 · 40.0%
I
4.00 · 40.0%
Br
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1667
eV/atom
形成能
-0.9828
eV/atom
校正后总能量
-44.7006
eV
原始总能量
-44.7006
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0356
eV
费米能级态密度
4.7255
总磁矩
2.1672
μB

其他信息

原型 ID

AB2C2_3023_spg12

分解产物

Sc2I3 Sc2Br3

计算时间

2023-08-04 09:38:21.216219

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: agm005877164).

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 agm005877164
data_agm005877164
_cell_length_a     3.86461
_cell_length_b     10.66133
_cell_length_c     14.05321
_cell_angle_alpha  141.18401
_cell_angle_beta   97.90316
_cell_angle_gamma  90.00003
_cell_volume       354.10129
_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
  Sc1 Sc 0.21494 0.03597 0.42988 1.00000
  Sc2 Sc 0.78506 0.96403 0.57012 1.00000
  Sc3 Sc 0.27579 0.67861 0.55159 1.00000
  Sc4 Sc 0.72421 0.32139 0.44841 1.00000
  I1 I 0.12286 0.24890 0.24571 1.00000
  I2 I 0.87714 0.75110 0.75429 1.00000
  I3 I 0.40444 0.14124 0.80888 1.00000
  I4 I 0.59556 0.85876 0.19112 1.00000
  Br1 Br 0.17347 0.69120 0.34695 1.00000
  Br2 Br 0.82653 0.30880 0.65305 1.00000
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