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Na4Nd3BiO8

Alexandria ALEX

Alex-ID: agm004713645 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Na4Nd3BiO8
Alex-ID
agm004713645
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
250.94
ų
晶胞参数 a
7.1536
Å
晶胞参数 b
7.0082
Å
晶胞参数 c
7.1537
Å
α 角
120.69
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Na4Nd3BiO8
Na
4.00 · 25.0%
Nd
3.00 · 18.8%
Bi
1.00 · 6.3%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0375
eV/atom
形成能
-2.6469
eV/atom
校正后总能量
-105.4902
eV
原始总能量
-99.8719
eV

电子结构

间接带隙
3.4209
eV
直接带隙
3.5161
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

NaNdO2 Na3BiO3 Nd2O3

计算时间

2023-02-05 01:35:18.660601

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: agm004713645).

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 agm004713645
data_agm004713645
_cell_length_a     7.15356
_cell_length_b     7.00818
_cell_length_c     7.15370
_cell_angle_alpha  120.68625
_cell_angle_beta   119.99936
_cell_angle_gamma  90.00000
_cell_volume       250.93659
_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 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  O1 O 0.24195 0.72165 0.97965 1.00000
  O2 O 0.24195 0.72166 0.48391 1.00000
  O3 O 0.26169 0.28501 0.52338 1.00000
  O4 O 0.73770 0.72165 0.97965 1.00000
  O5 O 0.26230 0.27835 0.02035 1.00000
  O6 O 0.73831 0.71499 0.47662 1.00000
  O7 O 0.75805 0.27834 0.51609 1.00000
  O8 O 0.75805 0.27835 0.02035 1.00000
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