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Na3Y3AlO8

Alexandria ALEX

Alex-ID: agm004682201 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Na3Y3AlO8
Alex-ID
agm004682201
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
213.08
ų
晶胞参数 a
6.6710
Å
晶胞参数 b
6.6710
Å
晶胞参数 c
6.7383
Å
α 角
119.67
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Na3Y3AlO8
Na
3.00 · 20.0%
Y
3.00 · 20.0%
Al
1.00 · 6.7%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1675
eV/atom
形成能
-2.9750
eV/atom
校正后总能量
-111.3831
eV
原始总能量
-105.7648
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
10.3419
总磁矩
1.1210
μB

其他信息

原型 ID

AB3C3D8_44_spg12

分解产物

NaYO2 NaAlO2 NaO4 Y2O3

计算时间

2023-02-12 13:50:20.689554

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: agm004682201).

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 agm004682201
data_agm004682201
_cell_length_a     6.67097
_cell_length_b     6.67103
_cell_length_c     6.73827
_cell_angle_alpha  119.67386
_cell_angle_beta   90.00004
_cell_angle_gamma  120.00017
_cell_volume       213.07767
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  O1 O 0.26243 0.52485 0.28731 1.00000
  O2 O 0.73757 0.47515 0.71269 1.00000
  O3 O 0.78943 0.57886 0.30837 1.00000
  O4 O 0.21057 0.42114 0.69163 1.00000
  O5 O 0.78944 0.01891 0.30838 1.00000
  O6 O 0.21056 0.98109 0.69162 1.00000
  O7 O 0.22948 0.01892 0.30838 1.00000
  O8 O 0.77052 0.98108 0.69162 1.00000
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