导航

HEAS Data Platform · 材料科学计算数据库

KGa3CoBr12

Alexandria ALEX

Alex-ID: agm021701599 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
KGa3CoBr12
Alex-ID
agm021701599
元素数
4
位点数
68
空间群
P2_1/c (#14)
晶系
monoclinic
体积
2,752.74
ų
晶胞参数 a
13.7742
Å
晶胞参数 b
13.4629
Å
晶胞参数 c
15.4077
Å
α 角
90.00
°
β 角
105.54
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
KGa3CoBr12
K
4.00 · 5.9%
Ga
12.00 · 17.6%
Co
4.00 · 5.9%
Br
48.00 · 70.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8560
eV/atom
校正后总能量
-207.6639
eV
原始总能量
-207.6639
eV

电子结构

间接带隙
0.4922
eV
直接带隙
0.4929
eV
费米能级态密度
3.0355
总磁矩
12.0005
μB

其他信息

原型 ID

ABC3D12_6_spg14

分解产物

KGa3CoBr12

计算时间

2025-01-05 04:41:29.987927

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: agm021701599).

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 agm021701599
data_agm021701599
_cell_length_a     13.77423
_cell_length_b     13.46295
_cell_length_c     15.40772
_cell_angle_alpha  90.00000
_cell_angle_beta   105.54326
_cell_angle_gamma  90.00000
_cell_volume       2752.74025
_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 0.01103 0.19206 0.21853 1.00000
  K2 K 0.98897 0.80794 0.78147 1.00000
  K3 K 0.51103 0.30794 0.21853 1.00000
  K4 K 0.48897 0.69206 0.78147 1.00000
  Ga1 Ga 0.31804 0.97681 0.78069 1.00000
  Ga2 Ga 0.86853 0.76714 0.50767 1.00000
  Ga3 Ga 0.81623 0.10022 0.89267 1.00000
  Ga4 Ga 0.18196 0.47681 0.21931 1.00000
  Ga5 Ga 0.36853 0.73286 0.50767 1.00000
  Ga6 Ga 0.31623 0.39978 0.89267 1.00000
  Ga7 Ga 0.68377 0.60022 0.10733 1.00000
  Ga8 Ga 0.18377 0.89978 0.10733 1.00000
  Ga9 Ga 0.81804 0.52319 0.78069 1.00000
  Ga10 Ga 0.63147 0.26714 0.49233 1.00000
  Ga11 Ga 0.68196 0.02319 0.21931 1.00000
  Ga12 Ga 0.13147 0.23286 0.49233 1.00000
  Co1 Co 0.24385 0.72322 0.27981 1.00000
  Co2 Co 0.25615 0.22322 0.72019 1.00000
  Co3 Co 0.75615 0.27678 0.72019 1.00000
  Co4 Co 0.74385 0.77678 0.27981 1.00000
  Br1 Br 0.23745 0.10180 0.84847 1.00000
  Br2 Br 0.84044 0.63913 0.21515 1.00000
  Br3 Br 0.27188 0.32627 0.58098 1.00000
  Br4 Br 0.91612 0.84041 0.38237 1.00000
  Br5 Br 0.76255 0.89820 0.15153 1.00000
  Br6 Br 0.84988 0.92986 0.90277 1.00000
  Br7 Br 0.26255 0.60180 0.15153 1.00000
  Br8 Br 0.36050 0.08397 0.67114 1.00000
  Br9 Br 0.50664 0.16409 0.40514 1.00000
  Br10 Br 0.65012 0.42986 0.09723 1.00000
  Br11 Br 0.15956 0.36087 0.78485 1.00000
  Br12 Br 0.34044 0.86087 0.21515 1.00000
  Br13 Br 0.73745 0.39820 0.84847 1.00000
  Br14 Br 0.63950 0.91603 0.32886 1.00000
  Br15 Br 0.18532 0.83025 0.96854 1.00000
  Br16 Br 0.00664 0.33591 0.40514 1.00000
  Br17 Br 0.79309 0.14817 0.29084 1.00000
  Br18 Br 0.42155 0.30906 0.81885 1.00000
  Br19 Br 0.31468 0.33025 0.03146 1.00000
  Br20 Br 0.57845 0.69094 0.18115 1.00000
  Br21 Br 0.92155 0.19094 0.81885 1.00000
  Br22 Br 0.41612 0.65959 0.38237 1.00000
  Br23 Br 0.17861 0.10965 0.40469 1.00000
  Br24 Br 0.53704 0.08769 0.11956 1.00000
  Br25 Br 0.08388 0.15959 0.61763 1.00000
  Br26 Br 0.81468 0.16975 0.03146 1.00000
  Br27 Br 0.77188 0.17373 0.58098 1.00000
  Br28 Br 0.46296 0.91231 0.88044 1.00000
  Br29 Br 0.29309 0.35183 0.29084 1.00000
  Br30 Br 0.32139 0.60965 0.59531 1.00000
  Br31 Br 0.96296 0.58769 0.88044 1.00000
  Br32 Br 0.20691 0.85183 0.70916 1.00000
  Br33 Br 0.49336 0.83591 0.59486 1.00000
  Br34 Br 0.82139 0.89035 0.59531 1.00000
  Br35 Br 0.86050 0.41603 0.67114 1.00000
  Br36 Br 0.67861 0.39035 0.40469 1.00000
  Br37 Br 0.58388 0.34041 0.61763 1.00000
  Br38 Br 0.99336 0.66409 0.59486 1.00000
  Br39 Br 0.07845 0.80906 0.18115 1.00000
  Br40 Br 0.22812 0.82627 0.41902 1.00000
  Br41 Br 0.68532 0.66975 0.96854 1.00000
  Br42 Br 0.34988 0.57014 0.90277 1.00000
  Br43 Br 0.13950 0.58397 0.32886 1.00000
  Br44 Br 0.03704 0.41231 0.11956 1.00000
  Br45 Br 0.72812 0.67373 0.41902 1.00000
  Br46 Br 0.70691 0.64817 0.70916 1.00000
  Br47 Br 0.65956 0.13913 0.78485 1.00000
  Br48 Br 0.15012 0.07014 0.09723 1.00000
获取直接链接