NaPHO3

Alexandria ALEX

Alex-ID: agm005277655 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaPHO3

Alex-ID

agm005277655

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

416.72

Å³

晶胞参数 a

6.7574

晶胞参数 b

6.7823

晶胞参数 c

9.8032

α 角

82.51

β 角

101.35

γ 角

108.46

组成

元素组成（原子分数）

组成信息

化学式

NaPHO3

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.4579

eV/atom

形成能

-1.7887

eV/atom

校正后总能量

-142.3013

原始总能量

-133.8738

电子结构

间接带隙

1.3807

直接带隙

1.3832

费米能级态密度

-0.0005

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD3_852_spg2

分解产物

Na2P2H2O7 NaP(HO2)2 Na4P2O7 P

计算时间

2023-05-09 19:48:01.886940

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: agm005277655).

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

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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 agm005277655
data_agm005277655
_cell_length_a     6.75743
_cell_length_b     6.78234
_cell_length_c     9.80324
_cell_angle_alpha  82.51158
_cell_angle_beta   101.35397
_cell_angle_gamma  108.45771
_cell_volume       416.72277
_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 0.05826 0.70342 0.36112 1.00000
  Na2 Na 0.94174 0.29658 0.63888 1.00000
  Na3 Na 0.35784 0.09704 0.16671 1.00000
  Na4 Na 0.64216 0.90296 0.83329 1.00000
  P1 P 0.26151 0.27086 0.41384 1.00000
  P2 P 0.73849 0.72914 0.58616 1.00000
  P3 P 0.52138 0.66944 0.28842 1.00000
  P4 P 0.47862 0.33056 0.71158 1.00000
  H1 H 0.27848 0.21310 0.93727 1.00000
  H2 H 0.72152 0.78690 0.06273 1.00000
  H3 H 0.79623 0.23277 0.20650 1.00000
  H4 H 0.20377 0.76723 0.79350 1.00000
  O1 O 0.43109 0.25416 0.55488 1.00000
  O2 O 0.56891 0.74584 0.44512 1.00000
  O3 O 0.35263 0.76024 0.21035 1.00000
  O4 O 0.64737 0.23976 0.78965 1.00000
  O5 O 0.27547 0.29346 0.76659 1.00000
  O6 O 0.72453 0.70654 0.23341 1.00000
  O7 O 0.18516 0.06362 0.35311 1.00000
  O8 O 0.81484 0.93638 0.64689 1.00000
  O9 O 0.11325 0.38081 0.43853 1.00000
  O10 O 0.88675 0.61919 0.56147 1.00000
  O11 O 0.42401 0.41609 0.30987 1.00000
  O12 O 0.57599 0.58391 0.69013 1.00000

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