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KZrBr6

Alexandria ALEX

Alex-ID: agm003763243 · 空间群: C2/m (#12)

基础信息

化学式
KZrBr6
Alex-ID
agm003763243
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
284.19
ų
晶胞参数 a
6.6703
Å
晶胞参数 b
6.6703
Å
晶胞参数 c
6.5719
Å
α 角
82.24
°
β 角
82.24
°
γ 角
96.92
°

组成

元素组成(原子分数)
组成信息
化学式
KZrBr6
K
1.00 · 12.5%
Zr
1.00 · 12.5%
Br
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1169
eV/atom
形成能
-1.2076
eV/atom
校正后总能量
-29.3483
eV
原始总能量
-29.3483
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
10.4917
总磁矩
0.0001
μB

其他信息

原型 ID

ABC6_212_spg12

分解产物

K2ZrBr6 ZrBr4 Br

计算时间

2022-04-20 03:06:51.727436

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: agm003763243).

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 agm003763243
data_agm003763243
_cell_length_a     6.67031
_cell_length_b     6.67031
_cell_length_c     6.57193
_cell_angle_alpha  82.23946
_cell_angle_beta   82.23946
_cell_angle_gamma  96.91899
_cell_volume       284.19424
_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 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.09544 0.72369 0.28513 1.00000
  Br2 Br 0.72369 0.09544 0.28513 1.00000
  Br3 Br 0.27631 0.90456 0.71487 1.00000
  Br4 Br 0.90456 0.27631 0.71487 1.00000
  Br5 Br 0.28139 0.28139 0.07689 1.00000
  Br6 Br 0.71861 0.71861 0.92311 1.00000
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