K8MgMn4O16

Alexandria ALEX

Alex-ID: agm005265258 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K8MgMn4O16

Alex-ID

agm005265258

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

517.73

Å³

晶胞参数 a

6.4106

晶胞参数 b

7.8013

晶胞参数 c

10.4514

α 角

87.20

β 角

83.13

γ 角

86.97

组成

元素组成（原子分数）

组成信息

化学式

K8MgMn4O16

8.00 · 27.6%

1.00 · 3.4%

4.00 · 13.8%

16.00 · 55.2%

能量与稳定性

凸包上方能量

0.0426

eV/atom

形成能

-1.8133

eV/atom

校正后总能量

-179.0068

原始总能量

-161.0467

电子结构

间接带隙

0.0682

直接带隙

0.0682

费米能级态密度

9.5538

总磁矩

6.0000

μB

其他信息

原型 ID

AB4C8D16_5_spg1

分解产物

KMn4O8 K3MnO4 KO4 Mg2MnO4

计算时间

2023-05-12 19:07:48.232804

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: agm005265258).

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 agm005265258
data_agm005265258
_cell_length_a     6.41055
_cell_length_b     7.80128
_cell_length_c     10.45142
_cell_angle_alpha  87.19934
_cell_angle_beta   83.13114
_cell_angle_gamma  86.97003
_cell_volume       517.72677
_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 0.74543 0.68527 0.06782 1.00000
  K2 K 0.21616 0.48753 0.29791 1.00000
  K3 K 0.21458 0.80800 0.57475 1.00000
  K4 K 0.27542 0.98605 0.20677 1.00000
  K5 K 0.63331 0.96649 0.77037 1.00000
  K6 K 0.74207 0.16836 0.42245 1.00000
  K7 K 0.76559 0.48999 0.70702 1.00000
  K8 K 0.32591 0.35900 0.94878 1.00000
  Mg1 Mg 0.01538 0.07683 0.87305 1.00000
  Mn1 Mn 0.80351 0.23673 0.08260 1.00000
  Mn2 Mn 0.23701 0.26047 0.59788 1.00000
  Mn3 Mn 0.73265 0.71870 0.41405 1.00000
  Mn4 Mn 0.23433 0.77712 0.92576 1.00000
  O1 O 0.78104 0.03433 0.02623 1.00000
  O2 O 0.56962 0.33140 0.13683 1.00000
  O3 O 0.29935 0.16216 0.45848 1.00000
  O4 O 0.54120 0.75390 0.31912 1.00000
  O5 O 0.16355 0.46561 0.57254 1.00000
  O6 O 0.03054 0.15533 0.68428 1.00000
  O7 O 0.98167 0.24009 0.18845 1.00000
  O8 O 0.17311 0.67848 0.07125 1.00000
  O9 O 0.91360 0.32479 0.93392 1.00000
  O10 O 0.02028 0.81268 0.83642 1.00000
  O11 O 0.95097 0.81616 0.35574 1.00000
  O12 O 0.78142 0.50877 0.43056 1.00000
  O13 O 0.44630 0.25016 0.68133 1.00000
  O14 O 0.65403 0.79854 0.55850 1.00000
  O15 O 0.44618 0.67706 0.84332 1.00000
  O16 O 0.28423 0.99496 0.94161 1.00000

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