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KRbZn6

Alexandria ALEX

Alex-ID: agm034356735 · 空间群: R-3m (#166)

基础信息

化学式
KRbZn6
Alex-ID
agm034356735
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
216.12
ų
晶胞参数 a
4.4322
Å
晶胞参数 b
4.4322
Å
晶胞参数 c
12.9776
Å
α 角
79.86
°
β 角
100.14
°
γ 角
120.02
°

组成

元素组成(原子分数)
组成信息
化学式
KRbZn6
K
1.00 · 12.5%
Rb
1.00 · 12.5%
Zn
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0223
eV/atom
形成能
-0.0181
eV/atom
校正后总能量
-9.8838
eV
原始总能量
-9.8838
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
4.4406
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_367_spg12

分解产物

K Rb KZn13

计算时间

2025-07-01 21:46:37

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: agm034356735).

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 agm034356735
data_agm034356735
_cell_length_a     4.43216
_cell_length_b     4.43216
_cell_length_c     12.97757
_cell_angle_alpha  79.85576
_cell_angle_beta   100.14424
_cell_angle_gamma  120.02113
_cell_volume       216.11814
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.75231 0.24769 0.25656 1.00000
  Zn2 Zn 0.24769 0.75231 0.74344 1.00000
  Zn3 Zn 0.41228 0.58772 0.23687 1.00000
  Zn4 Zn 0.90818 0.09182 0.72544 1.00000
  Zn5 Zn 0.09182 0.90818 0.27456 1.00000
  Zn6 Zn 0.58772 0.41228 0.76313 1.00000
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