Na2FeCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011230862 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Na2FeCo(P2O7)2

Alex-ID

agm011230862

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

265.93

Å³

晶胞参数 a

4.8344

晶胞参数 b

7.1139

晶胞参数 c

8.0726

α 角

90.13

β 角

89.48

γ 角

106.68

组成

元素组成（原子分数）

组成信息

化学式

Na2FeCo(P2O7)2

2.00 · 9.1%

1.00 · 4.5%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.1019

eV/atom

形成能

-2.3582

eV/atom

校正后总能量

-161.1583

原始总能量

-146.7192

电子结构

间接带隙

0.9400

直接带隙

1.0892

费米能级态密度

-0.0304

总磁矩

5.0794

μB

其他信息

原型 ID

ABC2D4E14_7_spg1

分解产物

NaPO4 NaFeP2O7 FePO6 NaCoPO4 NaCo(PO3)3

计算时间

2024-04-08 15:38:29

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: agm011230862).

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 agm011230862
data_agm011230862
_cell_length_a     4.83440
_cell_length_b     7.11385
_cell_length_c     8.07263
_cell_angle_alpha  90.12517
_cell_angle_beta   89.48182
_cell_angle_gamma  106.68407
_cell_volume       265.92931
_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 0.79856 0.25898 0.07734 1.00000
  Na2 Na 0.21061 0.74150 0.58073 1.00000
  Fe1 Fe 0.77782 0.26858 0.50489 1.00000
  Co1 Co 0.22212 0.73582 0.00558 1.00000
  P1 P 0.61369 0.50687 0.80944 1.00000
  P2 P 0.77025 0.88522 0.24146 1.00000
  P3 P 0.22435 0.11757 0.73567 1.00000
  P4 P 0.38616 0.48915 0.30986 1.00000
  O1 O 0.95235 0.17762 0.69684 1.00000
  O2 O 0.85469 0.06930 0.34751 1.00000
  O3 O 0.84334 0.54835 0.94261 1.00000
  O4 O 0.73147 0.49817 0.63330 1.00000
  O5 O 0.59355 0.36162 0.31426 1.00000
  O6 O 0.40546 0.09866 0.58119 1.00000
  O7 O 0.42266 0.28393 0.85722 1.00000
  O8 O 0.56645 0.71492 0.35935 1.00000
  O9 O 0.59885 0.91083 0.08779 1.00000
  O10 O 0.41748 0.64178 0.81479 1.00000
  O11 O 0.26908 0.49607 0.13560 1.00000
  O12 O 0.15505 0.44609 0.44582 1.00000
  O13 O 0.14819 0.92885 0.83672 1.00000
  O14 O 0.03780 0.82011 0.19645 1.00000

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