K3MnPCO7

Alexandria ALEX

Alex-ID: agm005284017 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

K3MnPCO7

Alex-ID

agm005284017

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

392.47

Å³

晶胞参数 a

7.1055

晶胞参数 b

5.7059

晶胞参数 c

9.6804

α 角

89.68

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

K3MnPCO7

6.00 · 23.1%

2.00 · 7.7%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.3834

eV/atom

校正后总能量

-185.6019

原始总能量

-172.4081

电子结构

间接带隙

3.6387

直接带隙

3.6536

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABCD3E7_18_spg11

分解产物

K3MnPCO7

计算时间

2023-05-10 13:38:12.176221

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: agm005284017).

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 agm005284017
data_agm005284017
_cell_length_a     7.10552
_cell_length_b     5.70585
_cell_length_c     9.68039
_cell_angle_alpha  89.67829
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       392.46642
_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 0.75000 0.75809 0.92635 1.00000
  K2 K 0.99111 0.25830 0.72063 1.00000
  K3 K 0.50889 0.25830 0.72063 1.00000
  K4 K 0.49111 0.74170 0.27937 1.00000
  K5 K 0.00889 0.74170 0.27937 1.00000
  K6 K 0.25000 0.24191 0.07365 1.00000
  Mn1 Mn 0.25000 0.76676 0.64120 1.00000
  Mn2 Mn 0.75000 0.23324 0.35880 1.00000
  P1 P 0.75000 0.72756 0.58105 1.00000
  P2 P 0.25000 0.27244 0.41895 1.00000
  C1 C 0.25000 0.74390 0.92051 1.00000
  C2 C 0.75000 0.25610 0.07949 1.00000
  O1 O 0.75000 0.26258 0.94594 1.00000
  O2 O 0.25000 0.94356 0.85328 1.00000
  O3 O 0.25000 0.55103 0.84756 1.00000
  O4 O 0.92837 0.76341 0.67240 1.00000
  O5 O 0.57163 0.76341 0.67240 1.00000
  O6 O 0.75000 0.47102 0.52425 1.00000
  O7 O 0.25000 0.09827 0.54290 1.00000
  O8 O 0.75000 0.90173 0.45710 1.00000
  O9 O 0.25000 0.52898 0.47575 1.00000
  O10 O 0.42837 0.23659 0.32760 1.00000
  O11 O 0.07163 0.23659 0.32760 1.00000
  O12 O 0.75000 0.44897 0.15244 1.00000
  O13 O 0.75000 0.05644 0.14672 1.00000
  O14 O 0.25000 0.73742 0.05406 1.00000

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