Na2Cu(PO3)4

Alexandria ALEX

Alex-ID: agm020124293 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2Cu(PO3)4

Alex-ID

agm020124293

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

277.45

Å³

晶胞参数 a

5.5935

晶胞参数 b

7.1881

晶胞参数 c

7.5423

α 角

107.95

β 角

92.11

γ 角

104.29

组成

元素组成（原子分数）

组成信息

化学式

Na2Cu(PO3)4

2.00 · 10.5%

1.00 · 5.3%

4.00 · 21.1%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.0005

eV/atom

形成能

-2.4558

eV/atom

校正后总能量

-134.5966

原始总能量

-126.1691

电子结构

间接带隙

0.9710

直接带隙

1.0132

费米能级态密度

-0.0554

总磁矩

0.9999

μB

其他信息

原型 ID

AB2C4D12_3_spg2

分解产物

Na2Cu(PO3)4

计算时间

2024-12-28 10:56:15

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: agm020124293).

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 agm020124293
data_agm020124293
_cell_length_a     5.59351
_cell_length_b     7.18808
_cell_length_c     7.54231
_cell_angle_alpha  107.95409
_cell_angle_beta   92.11012
_cell_angle_gamma  104.29122
_cell_volume       277.45146
_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 0.66275 0.73881 0.56289 1.00000
  Na2 Na 0.33725 0.26119 0.43711 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  P1 P 0.28856 0.76669 0.18671 1.00000
  P2 P 0.88016 0.41902 0.21998 1.00000
  P3 P 0.11984 0.58098 0.78002 1.00000
  P4 P 0.71144 0.23331 0.81329 1.00000
  O1 O 0.52537 0.79820 0.29974 1.00000
  O2 O 0.28227 0.61753 0.97621 1.00000
  O3 O 0.77518 0.04130 0.82301 1.00000
  O4 O 0.05373 0.64694 0.26492 1.00000
  O5 O 0.95733 0.72776 0.81502 1.00000
  O6 O 0.28549 0.57467 0.63025 1.00000
  O7 O 0.71451 0.42533 0.36975 1.00000
  O8 O 0.04267 0.27224 0.18498 1.00000
  O9 O 0.94627 0.35306 0.73508 1.00000
  O10 O 0.22482 0.95870 0.17699 1.00000
  O11 O 0.71773 0.38247 0.02379 1.00000
  O12 O 0.47463 0.20180 0.70026 1.00000

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