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Sc(GaBr2)6

Alexandria ALEX

Alex-ID: agm006116436 · 空间群: R-3 (#148)

基础信息

化学式
Sc(GaBr2)6
Alex-ID
agm006116436
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
630.73
ų
晶胞参数 a
10.5370
Å
晶胞参数 b
10.5371
Å
晶胞参数 c
10.5371
Å
α 角
115.39
°
β 角
115.39
°
γ 角
115.39
°

组成

元素组成(原子分数)
组成信息
化学式
Sc(GaBr2)6
Sc
1.00 · 5.3%
Ga
6.00 · 31.6%
Br
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.3318
eV/atom
形成能
-0.5684
eV/atom
校正后总能量
-55.3807
eV
原始总能量
-55.3807
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.7539
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_185_spg148

分解产物

GaBr GaBr2 ScBr3

计算时间

2023-08-26 14:40:48.795382

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: agm006116436).

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 agm006116436
data_agm006116436
_cell_length_a     10.53699
_cell_length_b     10.53708
_cell_length_c     10.53714
_cell_angle_alpha  115.39334
_cell_angle_beta   115.39230
_cell_angle_gamma  115.39183
_cell_volume       630.72524
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.14892 0.35586 0.35151 1.00000
  Ga2 Ga 0.64414 0.64849 0.85108 1.00000
  Ga3 Ga 0.64849 0.85108 0.64413 1.00000
  Ga4 Ga 0.85108 0.64414 0.64849 1.00000
  Ga5 Ga 0.35586 0.35151 0.14892 1.00000
  Ga6 Ga 0.35151 0.14892 0.35587 1.00000
  Br1 Br 0.49576 0.30009 0.70420 1.00000
  Br2 Br 0.30009 0.70420 0.49576 1.00000
  Br3 Br 0.70420 0.49576 0.30009 1.00000
  Br4 Br 0.50424 0.69991 0.29580 1.00000
  Br5 Br 0.69991 0.29580 0.50424 1.00000
  Br6 Br 0.29580 0.50424 0.69991 1.00000
  Br7 Br 0.11628 0.10907 0.77122 1.00000
  Br8 Br 0.22877 0.88372 0.89093 1.00000
  Br9 Br 0.89093 0.22878 0.88372 1.00000
  Br10 Br 0.88372 0.89093 0.22878 1.00000
  Br11 Br 0.77123 0.11628 0.10907 1.00000
  Br12 Br 0.10907 0.77122 0.11628 1.00000
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