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NaAuO2

Alexandria ALEX

Alex-ID: agm005656325 · 空间群: Imma (#74)

基础信息

化学式
NaAuO2
Alex-ID
agm005656325
元素数
3
位点数
8
空间群
Imma (#74)
晶系
orthorhombic
体积
139.80
ų
晶胞参数 a
4.0324
Å
晶胞参数 b
6.0331
Å
晶胞参数 c
6.7969
Å
α 角
116.36
°
β 角
107.26
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaAuO2
Na
2.00 · 25.0%
Au
2.00 · 25.0%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0564
eV/atom
形成能
-1.0523
eV/atom
校正后总能量
-37.4443
eV
原始总能量
-34.6351
eV

电子结构

间接带隙
1.0831
eV
直接带隙
1.6269
eV
费米能级态密度
-0.0045
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_127_spg15

分解产物

NaAuO2

计算时间

2023-07-13 05:34:25.877120

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: agm005656325).

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 agm005656325
data_agm005656325
_cell_length_a     4.03240
_cell_length_b     6.03308
_cell_length_c     6.79687
_cell_angle_alpha  116.36197
_cell_angle_beta   107.25571
_cell_angle_gamma  90.00000
_cell_volume       139.80234
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.48394 0.25000 0.00000 1.00000
  Au2 Au 0.51606 0.75000 1.00000 1.00000
  O1 O 0.61907 0.61921 0.23832 1.00000
  O2 O 0.61925 0.11921 0.23832 1.00000
  O3 O 0.38075 0.88079 0.76168 1.00000
  O4 O 0.38093 0.38079 0.76168 1.00000
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