NaCaCeBiO6

Alexandria ALEX

Alex-ID: agm005226933 · 空间群: P-4n2 (#118)

Alexandria Database API

基础信息

化学式

NaCaCeBiO6

Alex-ID

agm005226933

元素数

位点数

空间群

P-4n2 (#118)

晶系

tetragonal

体积

300.69

Å³

晶胞参数 a

5.9047

晶胞参数 b

5.9047

晶胞参数 c

8.6242

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

NaCaCeBiO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.1116

eV/atom

形成能

-2.5450

eV/atom

校正后总能量

-136.6699

原始总能量

-128.2424

电子结构

间接带隙

1.5622

直接带隙

1.7654

费米能级态密度

-0.0001

总磁矩

0.0000

μB

其他信息

原型 ID

ABCDE6_46_spg66

分解产物

Ca4Bi2O9 CeO2 Na3BiO4 NaBiO3

计算时间

2023-05-08 11:49:55.382707

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: agm005226933).

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 agm005226933
data_agm005226933
_cell_length_a     5.90472
_cell_length_b     5.90472
_cell_length_c     8.62421
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.68910
_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 0.25000 1.00000
  Na2 Na 0.00000 0.50000 0.75000 1.00000
  Ca1 Ca 0.00000 0.50000 0.25000 1.00000
  Ca2 Ca 0.50000 0.00000 0.75000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.24598 1.00000
  O2 O 0.50000 0.50000 0.25402 1.00000
  O3 O 0.00000 0.00000 0.75402 1.00000
  O4 O 0.50000 0.50000 0.74598 1.00000
  O5 O 0.32015 0.16688 0.98408 1.00000
  O6 O 0.67985 0.83312 0.98408 1.00000
  O7 O 0.83312 0.32015 0.01592 1.00000
  O8 O 0.16688 0.67985 0.01592 1.00000
  O9 O 0.82015 0.33312 0.48408 1.00000
  O10 O 0.17985 0.66688 0.48408 1.00000
  O11 O 0.33312 0.17985 0.51592 1.00000
  O12 O 0.66688 0.82015 0.51592 1.00000

获取直接链接