K3Fe2P2(CO7)2

Alexandria ALEX

Alex-ID: agm010141806 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K3Fe2P2(CO7)2

Alex-ID

agm010141806

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

352.90

Å³

晶胞参数 a

5.4975

晶胞参数 b

6.4595

晶胞参数 c

10.0025

α 角

96.36

β 角

91.39

γ 角

90.15

组成

元素组成（原子分数）

组成信息

化学式

K3Fe2P2(CO7)2

3.00 · 13.0%

2.00 · 8.7%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0332

eV/atom

形成能

-2.2378

eV/atom

校正后总能量

-170.3838

原始总能量

-155.0857

电子结构

间接带隙

0.0000

直接带隙

0.0089

费米能级态密度

11.4673

总磁矩

9.1007

μB

其他信息

原型 ID

A2B2C2D3E14_10_spg1

分解产物

KFe(CO3)2 KFeP2O7 K2FePCO7 KO12

计算时间

2024-04-06 21:40:12

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: agm010141806).

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

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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 agm010141806
data_agm010141806
_cell_length_a     5.49749
_cell_length_b     6.45945
_cell_length_c     10.00255
_cell_angle_alpha  96.35972
_cell_angle_beta   91.38685
_cell_angle_gamma  90.15033
_cell_volume       352.90389
_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 0.24940 0.47720 0.76626 1.00000
  K2 K 0.76063 0.25437 0.96003 1.00000
  K3 K 0.75167 0.88487 0.26092 1.00000
  Fe1 Fe 0.78451 0.80906 0.65046 1.00000
  Fe2 Fe 0.22053 0.25587 0.37644 1.00000
  P1 P 0.72844 0.28283 0.57633 1.00000
  P2 P 0.27553 0.77029 0.45495 1.00000
  C1 C 0.73080 0.76694 0.89687 1.00000
  C2 C 0.26040 0.24468 0.12300 1.00000
  O1 O 0.27151 0.27206 0.99979 1.00000
  O2 O 0.94342 0.80863 0.85141 1.00000
  O3 O 0.54859 0.80289 0.81665 1.00000
  O4 O 0.76332 0.11835 0.67817 1.00000
  O5 O 0.79087 0.49340 0.65994 1.00000
  O6 O 0.45765 0.28123 0.52827 1.00000
  O7 O 0.11216 0.80671 0.57927 1.00000
  O8 O 0.89573 0.23548 0.45546 1.00000
  O9 O 0.54860 0.77474 0.50157 1.00000
  O10 O 0.21049 0.56085 0.37254 1.00000
  O11 O 0.23950 0.94054 0.35851 1.00000
  O12 O 0.45201 0.23799 0.20217 1.00000
  O13 O 0.05320 0.22408 0.18215 1.00000
  O14 O 0.70245 0.69483 0.00798 1.00000

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