KMg(HO)3

Alexandria ALEX

Alex-ID: agm006748366 · 空间群: P4_2bc (#106)

Alexandria Database API

基础信息

化学式

KMg(HO)3

Alex-ID

agm006748366

元素数

位点数

空间群

P4_2bc (#106)

晶系

tetragonal

体积

761.39

Å³

晶胞参数 a

11.4836

晶胞参数 b

11.4836

晶胞参数 c

5.7737

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KMg(HO)3

8.00 · 12.5%

24.00 · 37.5%

能量与稳定性

凸包上方能量

0.0346

eV/atom

形成能

-1.8893

eV/atom

校正后总能量

-339.2390

原始总能量

-322.3840

电子结构

间接带隙

3.7549

直接带隙

3.7549

费米能级态密度

0.0000

总磁矩

0.1964

μB

其他信息

原型 ID

ABC3D3_124_spg106

分解产物

KH3O2 MgO

计算时间

2024-12-10 23:06:51

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: agm006748366).

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 agm006748366
data_agm006748366
_cell_length_a     11.48358
_cell_length_b     11.48358
_cell_length_c     5.77370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       761.39362
_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 0.01148 0.83817 0.43667 1.00000
  K2 K 0.16183 0.01148 0.93667 1.00000
  K3 K 0.66183 0.48852 0.93667 1.00000
  K4 K 0.51148 0.66183 0.43667 1.00000
  K5 K 0.48852 0.33817 0.43667 1.00000
  K6 K 0.33817 0.51148 0.93667 1.00000
  K7 K 0.83817 0.98852 0.93667 1.00000
  K8 K 0.98852 0.16183 0.43667 1.00000
  Mg1 Mg 0.88550 0.69228 0.92443 1.00000
  Mg2 Mg 0.80772 0.61450 0.42443 1.00000
  Mg3 Mg 0.30772 0.88550 0.42443 1.00000
  Mg4 Mg 0.38550 0.80772 0.92443 1.00000
  Mg5 Mg 0.61450 0.19228 0.92443 1.00000
  Mg6 Mg 0.69228 0.11450 0.42443 1.00000
  Mg7 Mg 0.19228 0.38550 0.42443 1.00000
  Mg8 Mg 0.11450 0.30772 0.92443 1.00000
  H1 H 0.07662 0.51997 0.11193 1.00000
  H2 H 0.72832 0.78974 0.65032 1.00000
  H3 H 0.20565 0.07987 0.38315 1.00000
  H4 H 0.98003 0.42338 0.61193 1.00000
  H5 H 0.28974 0.22832 0.15032 1.00000
  H6 H 0.07987 0.79435 0.88315 1.00000
  H7 H 0.57987 0.70565 0.88315 1.00000
  H8 H 0.78974 0.27168 0.15032 1.00000
  H9 H 0.48003 0.07662 0.61193 1.00000
  H10 H 0.70565 0.42013 0.38315 1.00000
  H11 H 0.22832 0.71026 0.65032 1.00000
  H12 H 0.57662 0.98003 0.11193 1.00000
  H13 H 0.42338 0.01997 0.11193 1.00000
  H14 H 0.77168 0.28974 0.65032 1.00000
  H15 H 0.29435 0.57987 0.38315 1.00000
  H16 H 0.51997 0.92338 0.61193 1.00000
  H17 H 0.21026 0.72832 0.15032 1.00000
  H18 H 0.42013 0.29435 0.88315 1.00000
  H19 H 0.92013 0.20565 0.88315 1.00000
  H20 H 0.71026 0.77168 0.15032 1.00000
  H21 H 0.01997 0.57662 0.61193 1.00000
  H22 H 0.79435 0.92013 0.38315 1.00000
  H23 H 0.27168 0.21026 0.65032 1.00000
  H24 H 0.92338 0.48003 0.11193 1.00000
  O1 O 0.45036 0.87581 0.62181 1.00000
  O2 O 0.00765 0.81717 0.96231 1.00000
  O3 O 0.21204 0.23899 0.21421 1.00000
  O4 O 0.18283 0.00765 0.46231 1.00000
  O5 O 0.62419 0.04964 0.12181 1.00000
  O6 O 0.73899 0.71204 0.71421 1.00000
  O7 O 0.23899 0.78796 0.71421 1.00000
  O8 O 0.12419 0.45036 0.12181 1.00000
  O9 O 0.68283 0.49235 0.46231 1.00000
  O10 O 0.71204 0.26101 0.21421 1.00000
  O11 O 0.50765 0.68283 0.96231 1.00000
  O12 O 0.95036 0.62419 0.62181 1.00000
  O13 O 0.04964 0.37581 0.62181 1.00000
  O14 O 0.49235 0.31717 0.96231 1.00000
  O15 O 0.28796 0.73899 0.21421 1.00000
  O16 O 0.31717 0.50765 0.46231 1.00000
  O17 O 0.87581 0.54964 0.12181 1.00000
  O18 O 0.76101 0.21204 0.71421 1.00000
  O19 O 0.26101 0.28796 0.71421 1.00000
  O20 O 0.37581 0.95036 0.12181 1.00000
  O21 O 0.81717 0.99235 0.46231 1.00000
  O22 O 0.78796 0.76101 0.21421 1.00000
  O23 O 0.99235 0.18283 0.96231 1.00000
  O24 O 0.54964 0.12419 0.62181 1.00000

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