NaAu(IO3)4

Alexandria ALEX

Alex-ID: agm005258901 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaAu(IO3)4

Alex-ID

agm005258901

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

301.86

Å³

晶胞参数 a

5.7490

晶胞参数 b

7.1916

晶胞参数 c

8.2735

α 角

106.31

β 角

95.94

γ 角

109.57

组成

元素组成（原子分数）

组成信息

化学式

NaAu(IO3)4

1.00 · 5.6%

4.00 · 22.2%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.0068

eV/atom

形成能

-0.8832

eV/atom

校正后总能量

-86.1930

原始总能量

-77.7655

电子结构

间接带隙

2.0713

直接带隙

2.0945

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D12_47_spg1

分解产物

NaAu(IO3)4

计算时间

2023-05-07 17:21:56.649555

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: agm005258901).

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 agm005258901
data_agm005258901
_cell_length_a     5.74903
_cell_length_b     7.19161
_cell_length_c     8.27345
_cell_angle_alpha  106.31203
_cell_angle_beta   95.94106
_cell_angle_gamma  109.56878
_cell_volume       301.85921
_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 0.67351 0.10484 0.18339 1.00000
  Au1 Au 0.92193 0.11964 0.63861 1.00000
  I1 I 0.32693 0.47354 0.01950 1.00000
  I2 I 0.02593 0.83621 0.87920 1.00000
  I3 I 0.00627 0.73595 0.33677 1.00000
  I4 I 0.39016 0.41082 0.50240 1.00000
  O1 O 0.34127 0.74050 0.05200 1.00000
  O2 O 0.18239 0.44174 0.20311 1.00000
  O3 O 0.00990 0.36041 0.86021 1.00000
  O4 O 0.88146 0.85012 0.06550 1.00000
  O5 O 0.29542 0.08697 0.95145 1.00000
  O6 O 0.78623 0.91680 0.76390 1.00000
  O7 O 0.79443 0.88899 0.40985 1.00000
  O8 O 0.72171 0.49434 0.25543 1.00000
  O9 O 0.13884 0.74217 0.54816 1.00000
  O10 O 0.03723 0.31749 0.50468 1.00000
  O11 O 0.52237 0.46035 0.72791 1.00000
  O12 O 0.40847 0.15915 0.40019 1.00000

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