NaAl2HO3

Alexandria ALEX

Alex-ID: agm071384441 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

NaAl2HO3

Alex-ID

agm071384441

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

477.19

Å³

晶胞参数 a

7.8144

晶胞参数 b

7.8144

晶胞参数 c

7.8144

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NaAl2HO3

4.00 · 14.3%

8.00 · 28.6%

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.1336

eV/atom

形成能

-2.4017

eV/atom

校正后总能量

-174.9468

原始总能量

-166.5193

电子结构

间接带隙

4.3217

直接带隙

4.5637

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D3_214_spg212

分解产物

NaAl11O17 Na3AlH6 NaAlO2

计算时间

2024-09-10 01:58:24.724204

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: agm071384441).

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 agm071384441
data_agm071384441
_cell_length_a     7.81444
_cell_length_b     7.81444
_cell_length_c     7.81444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       477.19300
_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 0.62500 0.62500 0.62500 1.00000
  Na2 Na 0.87500 0.37500 0.12500 1.00000
  Na3 Na 0.37500 0.12500 0.87500 1.00000
  Na4 Na 0.12500 0.87500 0.37500 1.00000
  Al1 Al 0.25100 0.25100 0.25100 1.00000
  Al2 Al 0.24900 0.74900 0.75100 1.00000
  Al3 Al 0.74900 0.75100 0.24900 1.00000
  Al4 Al 0.75100 0.24900 0.74900 1.00000
  Al5 Al 0.50100 0.00100 0.49900 1.00000
  Al6 Al 0.99900 0.99900 0.99900 1.00000
  Al7 Al 0.00100 0.49900 0.50100 1.00000
  Al8 Al 0.49900 0.50100 0.00100 1.00000
  H1 H 0.12500 0.12500 0.12500 1.00000
  H2 H 0.37500 0.87500 0.62500 1.00000
  H3 H 0.87500 0.62500 0.37500 1.00000
  H4 H 0.62500 0.37500 0.87500 1.00000
  O1 O 0.12500 0.65905 0.59095 1.00000
  O2 O 0.37500 0.34095 0.09095 1.00000
  O3 O 0.87500 0.15905 0.90905 1.00000
  O4 O 0.62500 0.84095 0.40905 1.00000
  O5 O 0.59095 0.12500 0.65905 1.00000
  O6 O 0.09095 0.37500 0.34095 1.00000
  O7 O 0.90905 0.87500 0.15905 1.00000
  O8 O 0.40905 0.62500 0.84095 1.00000
  O9 O 0.65905 0.59095 0.12500 1.00000
  O10 O 0.34095 0.09095 0.37500 1.00000
  O11 O 0.15905 0.90905 0.87500 1.00000
  O12 O 0.84095 0.40905 0.62500 1.00000

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