Na2FeCu(CN)6

Alexandria ALEX

Alex-ID: agm005221978 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Na2FeCu(CN)6

Alex-ID

agm005221978

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

260.24

Å³

晶胞参数 a

6.0078

晶胞参数 b

6.8831

晶胞参数 c

7.7945

α 角

53.84

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

Na2FeCu(CN)6

2.00 · 12.5%

1.00 · 6.3%

6.00 · 37.5%

能量与稳定性

凸包上方能量

0.3490

eV/atom

形成能

0.1050

eV/atom

校正后总能量

-116.6393

原始总能量

-116.6393

电子结构

间接带隙

0.2382

直接带隙

0.2760

费米能级态密度

2.1088

总磁矩

1.0761

μB

其他信息

原型 ID

ABC2D6E6_7_spg10

分解产物

Na2CN2 NaN4 FeN C Cu

计算时间

2023-05-07 03:17:38.482119

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: agm005221978).

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 agm005221978
data_agm005221978
_cell_length_a     6.00775
_cell_length_b     6.88314
_cell_length_c     7.79448
_cell_angle_alpha  53.84402
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.24467
_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
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  C1 C 0.30255 0.03261 0.66710 1.00000
  C2 C 0.69745 0.03261 0.66710 1.00000
  C3 C 0.69745 0.96739 0.33290 1.00000
  C4 C 0.30255 0.96739 0.33290 1.00000
  C5 C 0.50000 0.34041 0.29793 1.00000
  C6 C 0.50000 0.65959 0.70207 1.00000
  N1 N 0.21117 0.06786 0.78084 1.00000
  N2 N 0.78883 0.06786 0.78084 1.00000
  N3 N 0.78883 0.93214 0.21916 1.00000
  N4 N 0.21117 0.93214 0.21916 1.00000
  N5 N 0.50000 0.55220 0.17626 1.00000
  N6 N 0.50000 0.44780 0.82374 1.00000

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