K

Alexandria ALEX

Alex-ID: agm007996501 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式

Alex-ID

agm007996501

元素数

位点数

空间群

I4/mcm (#140)

晶系

tetragonal

体积

1,162.89

Å³

晶胞参数 a

11.9034

晶胞参数 b

11.9034

晶胞参数 c

11.9034

α 角

121.57

β 角

121.57

γ 角

87.30

组成

元素组成（原子分数）

组成信息

化学式

16.00 · 100.0%

能量与稳定性

凸包上方能量

0.0265

eV/atom

形成能

0.0265

eV/atom

校正后总能量

-17.2107

原始总能量

-17.2107

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.7588

总磁矩

0.0000

μB

其他信息

原型 ID

A_959_spg140

分解产物

计算时间

2024-05-08 11:13:49.704522

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: agm007996501).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007996501
data_agm007996501
_cell_length_a     11.90344
_cell_length_b     11.90344
_cell_length_c     11.90344
_cell_angle_alpha  121.57112
_cell_angle_beta   121.57112
_cell_angle_gamma  87.29962
_cell_volume       1162.89494
_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 0.00000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.98622 0.18582 0.50000 1.00000
  K4 K 0.68582 0.48622 0.50000 1.00000
  K5 K 0.18582 0.68582 0.19960 1.00000
  K6 K 0.48622 0.98622 0.80040 1.00000
  K7 K 0.01378 0.81418 0.50000 1.00000
  K8 K 0.31418 0.51378 0.50000 1.00000
  K9 K 0.81418 0.31418 0.80040 1.00000
  K10 K 0.51378 0.01378 0.19960 1.00000
  K11 K 0.25000 0.25000 0.00000 1.00000
  K12 K 0.75000 0.75000 0.00000 1.00000
  K13 K 0.64624 0.85376 0.50000 1.00000
  K14 K 0.35376 0.14624 0.50000 1.00000
  K15 K 0.85376 0.35376 0.20752 1.00000
  K16 K 0.14624 0.64624 0.79248 1.00000

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