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KLaZr6CoBr18

Alexandria ALEX

Alex-ID: agm011084994 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
KLaZr6CoBr18
Alex-ID
agm011084994
元素数
5
位点数
54
空间群
P-31c (#163)
晶系
trigonal
体积
1,811.63
ų
晶胞参数 a
10.3392
Å
晶胞参数 b
10.3392
Å
晶胞参数 c
19.5689
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
KLaZr6CoBr18
K
2.00 · 3.7%
La
2.00 · 3.7%
Zr
12.00 · 22.2%
Co
2.00 · 3.7%
Br
36.00 · 66.7%

能量与稳定性

凸包上方能量
0.0090
eV/atom
形成能
-1.4325
eV/atom
校正后总能量
-266.4623
eV
原始总能量
-266.4623
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
16.7076
总磁矩
2.3277
μB

其他信息

原型 ID

ABCD6E18_1_spg163

分解产物

K4Zr6CoBr18 KLa2Br7 Zr6CoBr14

计算时间

2024-08-08 12:03:02.295387

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: agm011084994).

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 agm011084994
data_agm011084994
_cell_length_a     10.33916
_cell_length_b     10.33916
_cell_length_c     19.56893
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1811.62524
_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 0.66667 0.33333 0.25000 1.00000
  K2 K 0.33333 0.66667 0.75000 1.00000
  La1 La 0.33333 0.66667 0.25000 1.00000
  La2 La 0.66667 0.33333 0.75000 1.00000
  Zr1 Zr 0.17149 0.21406 0.42689 1.00000
  Zr2 Zr 0.82851 0.78594 0.57311 1.00000
  Zr3 Zr 0.04257 0.82851 0.42689 1.00000
  Zr4 Zr 0.17149 0.95743 0.07311 1.00000
  Zr5 Zr 0.95743 0.17149 0.57311 1.00000
  Zr6 Zr 0.82851 0.04257 0.92689 1.00000
  Zr7 Zr 0.78594 0.95743 0.42689 1.00000
  Zr8 Zr 0.04257 0.21406 0.07311 1.00000
  Zr9 Zr 0.21406 0.04257 0.57311 1.00000
  Zr10 Zr 0.95743 0.78594 0.92689 1.00000
  Zr11 Zr 0.78594 0.82851 0.07311 1.00000
  Zr12 Zr 0.21406 0.17149 0.92689 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.72221 0.14252 0.49941 1.00000
  Br2 Br 0.27779 0.85748 0.50059 1.00000
  Br3 Br 0.42031 0.27779 0.49941 1.00000
  Br4 Br 0.72221 0.57969 0.00059 1.00000
  Br5 Br 0.57969 0.72221 0.50059 1.00000
  Br6 Br 0.27779 0.42031 0.99941 1.00000
  Br7 Br 0.85748 0.57969 0.49941 1.00000
  Br8 Br 0.42031 0.14252 0.00059 1.00000
  Br9 Br 0.14252 0.42031 0.50059 1.00000
  Br10 Br 0.57969 0.85748 0.99941 1.00000
  Br11 Br 0.85748 0.27779 0.00059 1.00000
  Br12 Br 0.14252 0.72221 0.99941 1.00000
  Br13 Br 0.95386 0.18811 0.34055 1.00000
  Br14 Br 0.04614 0.81189 0.65945 1.00000
  Br15 Br 0.23425 0.04614 0.34055 1.00000
  Br16 Br 0.95386 0.76575 0.15945 1.00000
  Br17 Br 0.76575 0.95386 0.65945 1.00000
  Br18 Br 0.04614 0.23425 0.84055 1.00000
  Br19 Br 0.81189 0.76575 0.34055 1.00000
  Br20 Br 0.23425 0.18811 0.15945 1.00000
  Br21 Br 0.18811 0.23425 0.65945 1.00000
  Br22 Br 0.76575 0.81189 0.84055 1.00000
  Br23 Br 0.81189 0.04614 0.15945 1.00000
  Br24 Br 0.18811 0.95386 0.84055 1.00000
  Br25 Br 0.37365 0.45271 0.33693 1.00000
  Br26 Br 0.62635 0.54729 0.66307 1.00000
  Br27 Br 0.07906 0.62635 0.33693 1.00000
  Br28 Br 0.37365 0.92094 0.16307 1.00000
  Br29 Br 0.92094 0.37365 0.66307 1.00000
  Br30 Br 0.62635 0.07906 0.83693 1.00000
  Br31 Br 0.54729 0.92094 0.33693 1.00000
  Br32 Br 0.07906 0.45271 0.16307 1.00000
  Br33 Br 0.45271 0.07906 0.66307 1.00000
  Br34 Br 0.92094 0.54729 0.83693 1.00000
  Br35 Br 0.54729 0.62635 0.16307 1.00000
  Br36 Br 0.45271 0.37365 0.83693 1.00000
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