导航

HEAS Data Platform · 材料科学计算数据库

K

Alexandria ALEX

Alex-ID: agm030757162 · 空间群: P-1 (#2)

基础信息

化学式
K
Alex-ID
agm030757162
元素数
1
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
1,313.93
ų
晶胞参数 a
11.8850
Å
晶胞参数 b
11.3504
Å
晶胞参数 c
11.9119
Å
α 角
77.06
°
β 角
122.27
°
γ 角
102.84
°

组成

元素组成(原子分数)
组成信息
化学式
K
K
18.00 · 100.0%

能量与稳定性

凸包上方能量
0.0182
eV/atom
形成能
0.0182
eV/atom
校正后总能量
-19.5122
eV
原始总能量
-19.5122
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
14.3416
总磁矩
0.0000
μB

其他信息

原型 ID

A_1093_spg2

分解产物

K

计算时间

2025-01-15 13:12:29

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: agm030757162).

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 agm030757162
data_agm030757162
_cell_length_a     11.88501
_cell_length_b     11.35042
_cell_length_c     11.91188
_cell_angle_alpha  77.06225
_cell_angle_beta   122.26755
_cell_angle_gamma  102.83965
_cell_volume       1313.93097
_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 0.15525 0.37391 0.58923 1.00000
  K2 K 0.78374 0.87027 0.97033 1.00000
  K3 K 0.84475 0.62609 0.41077 1.00000
  K4 K 0.21626 0.12973 0.02967 1.00000
  K5 K 0.50000 0.50000 0.00000 1.00000
  K6 K 0.50000 0.00000 0.50000 1.00000
  K7 K 0.29661 0.79343 0.69520 1.00000
  K8 K 0.82360 0.27974 0.72007 1.00000
  K9 K 0.70339 0.20657 0.30480 1.00000
  K10 K 0.17640 0.72026 0.27993 1.00000
  K11 K 0.10525 0.59451 0.90420 1.00000
  K12 K 0.94497 0.94115 0.66354 1.00000
  K13 K 0.89475 0.40549 0.09580 1.00000
  K14 K 0.05503 0.05885 0.33646 1.00000
  K15 K 0.49602 0.16281 0.83247 1.00000
  K16 K 0.61456 0.60866 0.66406 1.00000
  K17 K 0.50398 0.83719 0.16753 1.00000
  K18 K 0.38544 0.39134 0.33594 1.00000
获取直接链接