导航

HEAS Data Platform · 材料科学计算数据库

KReHBr6

Alexandria ALEX

Alex-ID: agm007666732 · 空间群: P1 (#1)

基础信息

化学式
KReHBr6
Alex-ID
agm007666732
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
309.56
ų
晶胞参数 a
7.4944
Å
晶胞参数 b
7.6631
Å
晶胞参数 c
6.6873
Å
α 角
77.39
°
β 角
109.47
°
γ 角
121.09
°

组成

元素组成(原子分数)
组成信息
化学式
KReHBr6
K
1.00 · 11.1%
Re
1.00 · 11.1%
H
1.00 · 11.1%
Br
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0420
eV/atom
形成能
-0.5865
eV/atom
校正后总能量
-32.1062
eV
原始总能量
-32.1062
eV

电子结构

间接带隙
0.7815
eV
直接带隙
0.8024
eV
费米能级态密度
-0.1005
总磁矩
3.0000
μB

其他信息

原型 ID

ABCD6_406_spg5

分解产物

KReBr6 K2ReBr6 KRe3Br10 HBr

计算时间

2024-03-16 13:27:07.074139

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: agm007666732).

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 agm007666732
data_agm007666732
_cell_length_a     7.49439
_cell_length_b     7.66311
_cell_length_c     6.68730
_cell_angle_alpha  77.39430
_cell_angle_beta   109.47096
_cell_angle_gamma  121.09251
_cell_volume       309.56414
_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
  K1 K 0.24452 0.75376 0.91925 1.00000
  Re1 Re 0.46802 0.40507 0.69578 1.00000
  H1 H 0.47560 0.40127 0.20501 1.00000
  Br1 Br 0.26351 0.59088 0.47201 1.00000
  Br2 Br 0.75569 0.73106 0.87557 1.00000
  Br3 Br 0.67707 0.22821 0.92459 1.00000
  Br4 Br 0.67803 0.50617 0.41695 1.00000
  Br5 Br 0.17938 0.08402 0.51429 1.00000
  Br6 Br 0.25811 0.29975 0.97650 1.00000
获取直接链接