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NaZn2P2O7

Alexandria ALEX

Alex-ID: agm004589535 · 空间群: R32 (#155)

Alexandria Database API

基础信息

化学式
NaZn2P2O7
Alex-ID
agm004589535
元素数
4
位点数
12
空间群
R32 (#155)
晶系
trigonal
体积
175.52
ų
晶胞参数 a
5.2954
Å
晶胞参数 b
5.2954
Å
晶胞参数 c
7.8475
Å
α 角
70.28
°
β 角
70.28
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
NaZn2P2O7
Na
1.00 · 8.3%
Zn
2.00 · 16.7%
P
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1899
eV/atom
形成能
-2.2251
eV/atom
校正后总能量
-76.1033
eV
原始总能量
-71.1873
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.0967
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_12_spg155

分解产物

NaZn2P3O10 Na2Zn5(PO4)4 NaZnPO4 ZnP2

计算时间

2022-06-26 02:29:54.772184

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: agm004589535).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004589535
data_agm004589535
_cell_length_a     5.29542
_cell_length_b     5.29542
_cell_length_c     7.84751
_cell_angle_alpha  70.28177
_cell_angle_beta   70.28177
_cell_angle_gamma  60.00000
_cell_volume       175.51593
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.72857 0.72857 0.81429 1.00000
  Zn2 Zn 0.27143 0.27143 0.18571 1.00000
  P1 P 0.92620 0.92620 0.22139 1.00000
  P2 P 0.07380 0.07380 0.77861 1.00000
  O1 O 0.17371 0.92610 0.28169 1.00000
  O2 O 0.61851 0.17371 0.28169 1.00000
  O3 O 0.92610 0.61851 0.28169 1.00000
  O4 O 0.38149 0.07390 0.71831 1.00000
  O5 O 0.82629 0.38149 0.71831 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.07390 0.82629 0.71831 1.00000
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