K2FeAsCO7

Alexandria ALEX

Alex-ID: agm010907867 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

K2FeAsCO7

Alex-ID

agm010907867

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

393.44

Å³

晶胞参数 a

6.9905

晶胞参数 b

5.6720

晶胞参数 c

9.9295

α 角

87.90

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

K2FeAsCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0079

eV/atom

形成能

-1.9883

eV/atom

校正后总能量

-166.2154

原始总能量

-150.9174

电子结构

间接带隙

2.1847

直接带隙

2.1973

费米能级态密度

0.0000

总磁矩

9.9984

μB

其他信息

原型 ID

ABCD2E7_105_spg2

分解产物

K2FeAsCO7

计算时间

2024-04-06 20:58:44

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: agm010907867).

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 agm010907867
data_agm010907867
_cell_length_a     6.99054
_cell_length_b     5.67197
_cell_length_c     9.92955
_cell_angle_alpha  87.89903
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.44300
_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 0.48074 0.74848 0.22103 1.00000
  K2 K 0.01926 0.74848 0.22103 1.00000
  K3 K 0.51926 0.25152 0.77897 1.00000
  K4 K 0.98074 0.25152 0.77897 1.00000
  Fe1 Fe 0.25000 0.71286 0.63745 1.00000
  Fe2 Fe 0.75000 0.28714 0.36255 1.00000
  As1 As 0.25000 0.22240 0.43526 1.00000
  As2 As 0.75000 0.77760 0.56474 1.00000
  C1 C 0.75000 0.23324 0.11088 1.00000
  C2 C 0.25000 0.76676 0.88912 1.00000
  O1 O 0.25000 0.80300 0.01293 1.00000
  O2 O 0.75000 0.19700 0.98707 1.00000
  O3 O 0.75000 0.44256 0.16309 1.00000
  O4 O 0.25000 0.55744 0.83691 1.00000
  O5 O 0.75000 0.06023 0.20451 1.00000
  O6 O 0.25000 0.93977 0.79549 1.00000
  O7 O 0.75000 0.62444 0.41778 1.00000
  O8 O 0.25000 0.37556 0.58222 1.00000
  O9 O 0.25000 0.91914 0.47195 1.00000
  O10 O 0.75000 0.08086 0.52805 1.00000
  O11 O 0.05018 0.29012 0.34097 1.00000
  O12 O 0.44982 0.29012 0.34097 1.00000
  O13 O 0.55018 0.70988 0.65903 1.00000
  O14 O 0.94982 0.70988 0.65903 1.00000

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