KNaFePCO7

Alexandria ALEX

Alex-ID: agm010394402 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

KNaFePCO7

Alex-ID

agm010394402

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

358.45

Å³

晶胞参数 a

6.4884

晶胞参数 b

5.4771

晶胞参数 c

10.0953

α 角

87.60

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

KNaFePCO7

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0188

eV/atom

形成能

-2.2931

eV/atom

校正后总能量

-175.4853

原始总能量

-160.1873

电子结构

间接带隙

2.4704

直接带隙

2.4840

费米能级态密度

0.0000

总磁矩

10.1317

μB

其他信息

原型 ID

ABCDEF7_1_spg4

分解产物

K2FePCO7 Na2FePCO7

计算时间

2024-04-06 22:07:53

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: agm010394402).

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 agm010394402
data_agm010394402
_cell_length_a     6.48841
_cell_length_b     5.47708
_cell_length_c     10.09530
_cell_angle_alpha  87.59714
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.44635
_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 0.42598 0.25389 0.75853 1.00000
  K2 K 0.92598 0.74611 0.24147 1.00000
  Na1 Na 0.91563 0.26951 0.57280 1.00000
  Na2 Na 0.41563 0.73049 0.42720 1.00000
  Fe1 Fe 0.76888 0.78321 0.86671 1.00000
  Fe2 Fe 0.26888 0.21679 0.13329 1.00000
  P1 P 0.26253 0.72933 0.93879 1.00000
  P2 P 0.76253 0.27067 0.06121 1.00000
  C1 C 0.75666 0.72179 0.61515 1.00000
  C2 C 0.25666 0.27821 0.38485 1.00000
  O1 O 0.25457 0.32524 0.50836 1.00000
  O2 O 0.74862 0.94184 0.65917 1.00000
  O3 O 0.76637 0.54490 0.70672 1.00000
  O4 O 0.07411 0.79035 0.84919 1.00000
  O5 O 0.45514 0.78154 0.85100 1.00000
  O6 O 0.75911 0.11424 0.93698 1.00000
  O7 O 0.26193 0.45296 0.98231 1.00000
  O8 O 0.76193 0.54704 0.01769 1.00000
  O9 O 0.25911 0.88576 0.06302 1.00000
  O10 O 0.95514 0.21846 0.14900 1.00000
  O11 O 0.57411 0.20965 0.15081 1.00000
  O12 O 0.26637 0.45510 0.29328 1.00000
  O13 O 0.24862 0.05816 0.34083 1.00000
  O14 O 0.75457 0.67476 0.49164 1.00000

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