KMnPCO7

Alexandria ALEX

Alex-ID: agm011265063 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KMnPCO7

Alex-ID

agm011265063

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

329.82

Å³

晶胞参数 a

5.1666

晶胞参数 b

6.1187

晶胞参数 c

10.4876

α 角

95.27

β 角

90.44

γ 角

92.45

组成

元素组成（原子分数）

组成信息

化学式

KMnPCO7

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0003

eV/atom

形成能

-2.2167

eV/atom

校正后总能量

-167.9935

原始总能量

-154.7998

电子结构

间接带隙

1.2607

直接带隙

1.3185

费米能级态密度

-0.0020

总磁矩

5.8547

μB

其他信息

原型 ID

ABCDE7_44_spg4

分解产物

KMnPCO7

计算时间

2024-04-06 22:35:03

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: agm011265063).

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 agm011265063
data_agm011265063
_cell_length_a     5.16659
_cell_length_b     6.11874
_cell_length_c     10.48759
_cell_angle_alpha  95.27189
_cell_angle_beta   90.43559
_cell_angle_gamma  92.45216
_cell_volume       329.81711
_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 0.22799 0.20200 0.78015 1.00000
  K2 K 0.77201 0.79800 0.21985 1.00000
  Mn1 Mn 0.77977 0.76379 0.63668 1.00000
  Mn2 Mn 0.22023 0.23621 0.36332 1.00000
  P1 P 0.72120 0.24513 0.55309 1.00000
  P2 P 0.27880 0.75487 0.44691 1.00000
  C1 C 0.69014 0.75417 0.86190 1.00000
  C2 C 0.30986 0.24583 0.13810 1.00000
  O1 O 0.35626 0.25385 0.02359 1.00000
  O2 O 0.92201 0.79576 0.81379 1.00000
  O3 O 0.51439 0.72094 0.76773 1.00000
  O4 O 0.84530 0.45643 0.62631 1.00000
  O5 O 0.73030 0.07706 0.65754 1.00000
  O6 O 0.12411 0.82850 0.56642 1.00000
  O7 O 0.43218 0.27099 0.51960 1.00000
  O8 O 0.56782 0.72901 0.48040 1.00000
  O9 O 0.87589 0.17150 0.43358 1.00000
  O10 O 0.26970 0.92294 0.34246 1.00000
  O11 O 0.15470 0.54357 0.37369 1.00000
  O12 O 0.48561 0.27906 0.23227 1.00000
  O13 O 0.07799 0.20424 0.18621 1.00000
  O14 O 0.64374 0.74615 0.97641 1.00000

获取直接链接