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NaTiAlO4

Alexandria ALEX

Alex-ID: agm005048890 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
NaTiAlO4
Alex-ID
agm005048890
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
183.72
ų
晶胞参数 a
5.2391
Å
晶胞参数 b
5.4264
Å
晶胞参数 c
7.0003
Å
α 角
90.00
°
β 角
112.61
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NaTiAlO4
Na
2.00 · 14.3%
Ti
2.00 · 14.3%
Al
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1723
eV/atom
形成能
-3.0187
eV/atom
校正后总能量
-107.8470
eV
原始总能量
-102.2286
eV

电子结构

间接带隙
2.7705
eV
直接带隙
2.7741
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_629_spg11

分解产物

NaTi2Al5O12 Na2Ti2O5 NaAlO2

计算时间

2022-07-16 04:32:15.368679

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: agm005048890).

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 agm005048890
data_agm005048890
_cell_length_a     5.23910
_cell_length_b     5.42640
_cell_length_c     7.00034
_cell_angle_alpha  90.00000
_cell_angle_beta   112.60659
_cell_angle_gamma  90.00000
_cell_volume       183.72495
_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 0.40351 0.75000 0.85934 1.00000
  Na2 Na 0.59649 0.25000 0.14066 1.00000
  Ti1 Ti 0.80770 0.75000 0.47252 1.00000
  Ti2 Ti 0.19230 0.25000 0.52748 1.00000
  Al1 Al 0.25081 0.75000 0.32592 1.00000
  Al2 Al 0.74919 0.25000 0.67408 1.00000
  O1 O 0.98965 0.48479 0.67188 1.00000
  O2 O 0.01035 0.98479 0.32812 1.00000
  O3 O 0.01035 0.51521 0.32812 1.00000
  O4 O 0.98965 0.01521 0.67188 1.00000
  O5 O 0.48593 0.75000 0.20256 1.00000
  O6 O 0.51407 0.25000 0.79744 1.00000
  O7 O 0.52516 0.75000 0.57620 1.00000
  O8 O 0.47484 0.25000 0.42380 1.00000
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