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ScBr5Cl3

Alexandria ALEX

Alex-ID: agm072636085 · 空间群: P1 (#1)

基础信息

化学式
ScBr5Cl3
Alex-ID
agm072636085
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
362.71
ų
晶胞参数 a
3.8693
Å
晶胞参数 b
8.5503
Å
晶胞参数 c
11.1187
Å
α 角
84.65
°
β 角
82.13
°
γ 角
90.55
°

组成

元素组成(原子分数)
组成信息
化学式
ScBr5Cl3
Sc
1.00 · 11.1%
Br
5.00 · 55.6%
Cl
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.2995
eV/atom
形成能
-0.8400
eV/atom
校正后总能量
-26.0175
eV
原始总能量
-26.0175
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0092
eV
费米能级态密度
6.7565
总磁矩
0.9883
μB

其他信息

原型 ID

AB3C5_1087_spg8

分解产物

Br ScCl3

计算时间

2024-09-24 00:33:15.396676

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: agm072636085).

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 agm072636085
data_agm072636085
_cell_length_a     3.86935
_cell_length_b     8.55033
_cell_length_c     11.11867
_cell_angle_alpha  84.65292
_cell_angle_beta   82.12667
_cell_angle_gamma  90.55110
_cell_volume       362.70557
_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 0.96569 0.00028 0.99089 1.00000
  Br1 Br 0.13962 0.13193 0.49837 1.00000
  Br2 Br 0.00213 0.74274 0.88154 1.00000
  Br3 Br 0.90922 0.21097 0.14696 1.00000
  Br4 Br 0.52308 0.13960 0.85308 1.00000
  Br5 Br 0.40628 0.85705 0.13271 1.00000
  Cl1 Cl 0.95590 0.61569 0.49927 1.00000
  Cl2 Cl 0.38118 0.90003 0.49885 1.00000
  Cl3 Cl 0.71689 0.40172 0.49833 1.00000
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