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NaInPO4F

Alexandria ALEX

Alex-ID: agm011102012 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
NaInPO4F
Alex-ID
agm011102012
元素数
5
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
210.77
ų
晶胞参数 a
5.5369
Å
晶胞参数 b
5.5666
Å
晶胞参数 c
7.8048
Å
α 角
104.77
°
β 角
106.13
°
γ 角
103.74
°

组成

元素组成（原子分数）
组成信息
化学式
NaInPO4F
Na
2.00 · 12.5%
In
2.00 · 12.5%
P
2.00 · 12.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0058
eV/atom
形成能
-2.6135
eV/atom
校正后总能量
-103.3205
eV
原始总能量
-97.7022
eV

电子结构

间接带隙
3.2348
eV
直接带隙
3.2348
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE4_4_spg2

分解产物

InPO4 Na3In2P2O8F3

计算时间

2024-07-30 15:48:22.368824

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: agm011102012).

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 agm011102012
data_agm011102012
_cell_length_a     5.53690
_cell_length_b     5.56662
_cell_length_c     7.80478
_cell_angle_alpha  104.77357
_cell_angle_beta   106.13220
_cell_angle_gamma  103.73839
_cell_volume       210.77493
_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 0.35674 0.66610 0.69194 1.00000
  Na2 Na 0.64326 0.33390 0.30806 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  P1 P 0.31014 0.68041 0.26323 1.00000
  P2 P 0.68986 0.31959 0.73677 1.00000
  O1 O 0.30985 0.89049 0.16528 1.00000
  O2 O 0.10233 0.66801 0.36597 1.00000
  O3 O 0.59139 0.75105 0.41680 1.00000
  O4 O 0.25518 0.40461 0.12143 1.00000
  O5 O 0.74482 0.59539 0.87857 1.00000
  O6 O 0.40861 0.24895 0.58320 1.00000
  O7 O 0.89767 0.33199 0.63403 1.00000
  O8 O 0.69015 0.10951 0.83472 1.00000
  F1 F 0.12246 0.92460 0.76081 1.00000
  F2 F 0.87754 0.07540 0.23919 1.00000
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