Na3CoO3

Alexandria ALEX

Alex-ID: agm005249196 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na3CoO3

Alex-ID

agm005249196

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

198.20

Å³

晶胞参数 a

5.7920

晶胞参数 b

5.9550

晶胞参数 c

6.3988

α 角

115.70

β 角

89.19

γ 角

94.53

组成

元素组成（原子分数）

组成信息

化学式

Na3CoO3

6.00 · 42.9%

2.00 · 14.3%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6015

eV/atom

校正后总能量

-74.3316

原始总能量

-66.3699

电子结构

间接带隙

1.7325

直接带隙

1.7770

费米能级态密度

0.0000

总磁矩

7.9538

μB

其他信息

原型 ID

AB3C3_72_spg2

分解产物

Na3CoO3

计算时间

2023-05-06 18:18:08.667407

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: agm005249196).

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 agm005249196
data_agm005249196
_cell_length_a     5.79202
_cell_length_b     5.95495
_cell_length_c     6.39879
_cell_angle_alpha  115.69626
_cell_angle_beta   89.19445
_cell_angle_gamma  94.52900
_cell_volume       198.20467
_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 0.93492 0.76565 0.55051 1.00000
  Na2 Na 0.14187 0.23110 0.97953 1.00000
  Na3 Na 0.85813 0.76890 0.02047 1.00000
  Na4 Na 0.43773 0.74557 0.74516 1.00000
  Na5 Na 0.06508 0.23435 0.44949 1.00000
  Na6 Na 0.56227 0.25443 0.25484 1.00000
  Co1 Co 0.35868 0.80998 0.31166 1.00000
  Co2 Co 0.64132 0.19002 0.68834 1.00000
  O1 O 0.25763 0.53147 0.34485 1.00000
  O2 O 0.74237 0.46853 0.65515 1.00000
  O3 O 0.24592 0.90545 0.10263 1.00000
  O4 O 0.30924 0.07849 0.62731 1.00000
  O5 O 0.75408 0.09455 0.89737 1.00000
  O6 O 0.69076 0.92151 0.37269 1.00000

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