Na2AlCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011229014 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Na2AlCo(P2O7)2

Alex-ID

agm011229014

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

262.97

Å³

晶胞参数 a

4.8183

晶胞参数 b

7.0709

晶胞参数 c

8.0453

α 角

90.34

β 角

89.45

γ 角

106.38

组成

元素组成（原子分数）

组成信息

化学式

Na2AlCo(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

0.0048

eV/atom

形成能

-2.6339

eV/atom

校正后总能量

-162.5073

原始总能量

-150.8012

电子结构

间接带隙

1.0055

直接带隙

1.0263

费米能级态密度

-0.0362

总磁矩

3.9640

μB

其他信息

原型 ID

ABC2D4E14_7_spg1

分解产物

NaPO4 NaCoPO4 NaPO3 NaCo(PO3)3 AlPO4

计算时间

2025-03-12 04:18:09

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: agm011229014).

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 agm011229014
data_agm011229014
_cell_length_a     4.81833
_cell_length_b     7.07094
_cell_length_c     8.04534
_cell_angle_alpha  90.33859
_cell_angle_beta   89.45117
_cell_angle_gamma  106.37992
_cell_volume       262.96723
_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 0.29476 0.75994 0.40691 1.00000
  Na2 Na 0.70568 0.23917 0.90738 1.00000
  Al1 Al 0.71941 0.23407 0.48262 1.00000
  Co1 Co 0.27709 0.76348 0.98069 1.00000
  P1 P 0.27048 0.38157 0.25150 1.00000
  P2 P 0.73300 0.61413 0.74172 1.00000
  P3 P 0.88377 0.99291 0.17769 1.00000
  P4 P 0.11534 0.01227 0.67609 1.00000
  O1 O 0.65458 0.94974 0.04314 1.00000
  O2 O 0.35778 0.05878 0.54679 1.00000
  O3 O 0.07748 0.39970 0.40087 1.00000
  O4 O 0.90217 0.58797 0.89693 1.00000
  O5 O 0.07821 0.21491 0.12653 1.00000
  O6 O 0.93702 0.78566 0.62447 1.00000
  O7 O 0.07939 0.85569 0.17429 1.00000
  O8 O 0.90998 0.14125 0.66423 1.00000
  O9 O 0.53462 0.31803 0.30077 1.00000
  O10 O 0.46148 0.67653 0.78524 1.00000
  O11 O 0.35497 0.57032 0.14960 1.00000
  O12 O 0.66197 0.43036 0.63285 1.00000
  O13 O 0.76585 0.01025 0.35246 1.00000
  O14 O 0.22497 0.00328 0.85264 1.00000

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