K

Alexandria ALEX

Alex-ID: agm012478747 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Alex-ID

agm012478747

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,458.33

Å³

晶胞参数 a

11.4343

晶胞参数 b

11.5095

晶胞参数 c

13.5287

α 角

104.75

β 角

103.92

γ 角

113.40

组成

元素组成（原子分数）

组成信息

化学式

20.00 · 100.0%

能量与稳定性

凸包上方能量

0.0171

eV/atom

形成能

0.0171

eV/atom

校正后总能量

-21.7018

原始总能量

-21.7018

电子结构

间接带隙

0.0000

直接带隙

0.0038

费米能级态密度

14.7291

总磁矩

0.0000

μB

其他信息

原型 ID

A_1041_spg2

分解产物

计算时间

2025-01-14 20:05:56

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: agm012478747).

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

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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 agm012478747
data_agm012478747
_cell_length_a     11.43427
_cell_length_b     11.50953
_cell_length_c     13.52868
_cell_angle_alpha  104.74918
_cell_angle_beta   103.92290
_cell_angle_gamma  113.39921
_cell_volume       1458.32937
_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 0.57299 0.32628 0.91107 1.00000
  K2 K 0.08541 0.33668 0.41033 1.00000
  K3 K 0.91459 0.66332 0.58967 1.00000
  K4 K 0.42701 0.67372 0.08893 1.00000
  K5 K 0.51744 0.35465 0.58448 1.00000
  K6 K 0.72850 0.06878 0.08762 1.00000
  K7 K 0.84211 0.75220 0.94381 1.00000
  K8 K 0.02653 0.55713 0.18452 1.00000
  K9 K 0.61851 0.37044 0.25154 1.00000
  K10 K 0.69174 0.10102 0.44405 1.00000
  K11 K 0.87261 0.84364 0.31668 1.00000
  K12 K 0.12739 0.15636 0.68332 1.00000
  K13 K 0.30826 0.89898 0.55595 1.00000
  K14 K 0.38149 0.62956 0.74846 1.00000
  K15 K 0.97347 0.44287 0.81548 1.00000
  K16 K 0.15789 0.24780 0.05619 1.00000
  K17 K 0.27150 0.93122 0.91238 1.00000
  K18 K 0.48256 0.64535 0.41552 1.00000
  K19 K 0.25950 0.00723 0.24898 1.00000
  K20 K 0.74050 0.99277 0.75102 1.00000

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