NaAl(PO3)4

Alexandria ALEX

Alex-ID: agm022060122 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

NaAl(PO3)4

Alex-ID

agm022060122

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

485.04

Å³

晶胞参数 a

5.0634

晶胞参数 b

13.3584

晶胞参数 c

7.2787

α 角

90.00

β 角

99.87

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NaAl(PO3)4

2.00 · 5.6%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0261

eV/atom

形成能

-2.7616

eV/atom

校正后总能量

-271.8212

原始总能量

-254.9662

电子结构

间接带隙

5.2964

直接带隙

5.2996

费米能级态密度

0.0000

总磁矩

0.0006

μB

其他信息

原型 ID

ABC4D12_15_spg4

分解产物

Al(PO3)3 NaPO3

计算时间

2025-02-27 17:40:33

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: agm022060122).

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 agm022060122
data_agm022060122
_cell_length_a     5.06337
_cell_length_b     13.35835
_cell_length_c     7.27873
_cell_angle_alpha  90.00000
_cell_angle_beta   99.86629
_cell_angle_gamma  90.00000
_cell_volume       485.03907
_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 0.49081 0.44817 0.62328 1.00000
  Na2 Na 0.50919 0.94817 0.37672 1.00000
  Al1 Al 0.49759 0.77435 0.04892 1.00000
  Al2 Al 0.50241 0.27435 0.95108 1.00000
  P1 P 0.13258 0.81853 0.65506 1.00000
  P2 P 0.02391 0.40919 0.01265 1.00000
  P3 P 0.99478 0.13351 0.90816 1.00000
  P4 P 0.97609 0.90919 0.98735 1.00000
  P5 P 0.86742 0.31853 0.34494 1.00000
  P6 P 0.00522 0.63351 0.09184 1.00000
  P7 P 0.23657 0.17439 0.57509 1.00000
  P8 P 0.76343 0.67439 0.42491 1.00000
  O1 O 0.37701 0.78802 0.79225 1.00000
  O2 O 0.98191 0.62431 0.30686 1.00000
  O3 O 0.01809 0.12431 0.69314 1.00000
  O4 O 0.96344 0.71716 0.60315 1.00000
  O5 O 0.93291 0.87931 0.77255 1.00000
  O6 O 0.93644 0.52399 0.00881 1.00000
  O7 O 0.84244 0.37909 0.51056 1.00000
  O8 O 0.78284 0.35792 0.90093 1.00000
  O9 O 0.78485 0.69938 0.99305 1.00000
  O10 O 0.71365 0.15738 0.93311 1.00000
  O11 O 0.71253 0.89829 0.05512 1.00000
  O12 O 0.62299 0.28802 0.20775 1.00000
  O13 O 0.63369 0.76282 0.31095 1.00000
  O14 O 0.59793 0.59482 0.48803 1.00000
  O15 O 0.06709 0.37931 0.22745 1.00000
  O16 O 0.36631 0.26282 0.68905 1.00000
  O17 O 0.40207 0.09482 0.51197 1.00000
  O18 O 0.28747 0.39829 0.94488 1.00000
  O19 O 0.28635 0.65738 0.06689 1.00000
  O20 O 0.21515 0.19938 0.00695 1.00000
  O21 O 0.21716 0.85792 0.09907 1.00000
  O22 O 0.15756 0.87909 0.48944 1.00000
  O23 O 0.06356 0.02399 0.99119 1.00000
  O24 O 0.03656 0.21716 0.39685 1.00000

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