Na8Co2O7
Alexandria ALEXAlex-ID: agm007989686 · 空间群: P2_1/c (#14)
基础信息
化学式
Na8Co2O7
Alex-ID
agm007989686
元素数
3
位点数
68
空间群
P2_1/c (#14)
晶系
monoclinic
体积
930.92
ų
晶胞参数 a
11.0375
Å
晶胞参数 b
8.6873
Å
晶胞参数 c
10.1400
Å
α 角
73.23
°
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
Na8Co2O7
Na
32.00 · 47.1%
Co
8.00 · 11.8%
O
28.00 · 41.2%
能量与稳定性
凸包上方能量
0.0105
eV/atom
形成能
-1.5630
eV/atom
校正后总能量
-344.3109
eV
原始总能量
-309.6547
eV
电子结构
间接带隙
1.4282
eV
直接带隙
1.4282
eV
费米能级态密度
-0.0014
总磁矩
32.2576
μB
其他信息
原型 ID
A2B7C8_0_spg14
分解产物
Na5CoO4 Na3CoO3
计算时间
2024-07-31 13:00:19.623175
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: agm007989686).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007989686
data_agm007989686
_cell_length_a 11.03747
_cell_length_b 8.68729
_cell_length_c 10.13999
_cell_angle_alpha 73.22747
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 930.91723
_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 0.75090 0.28741 0.43070 1.00000
Na2 Na 0.02500 0.87891 0.42340 1.00000
Na3 Na 0.47500 0.87891 0.92340 1.00000
Na4 Na 0.97500 0.12109 0.57660 1.00000
Na5 Na 0.75777 0.89293 0.03339 1.00000
Na6 Na 0.25777 0.10707 0.46661 1.00000
Na7 Na 0.24223 0.10707 0.96661 1.00000
Na8 Na 0.74223 0.89293 0.53339 1.00000
Na9 Na 0.55602 0.74272 0.21517 1.00000
Na10 Na 0.05602 0.25728 0.28483 1.00000
Na11 Na 0.44398 0.25728 0.78483 1.00000
Na12 Na 0.94398 0.74272 0.71517 1.00000
Na13 Na 0.50370 0.66108 0.51856 1.00000
Na14 Na 0.00370 0.33892 0.98144 1.00000
Na15 Na 0.49630 0.33892 0.48144 1.00000
Na16 Na 0.99630 0.66108 0.01856 1.00000
Na17 Na 0.73087 0.50085 0.62722 1.00000
Na18 Na 0.23087 0.49915 0.87278 1.00000
Na19 Na 0.26913 0.49915 0.37278 1.00000
Na20 Na 0.76913 0.50085 0.12722 1.00000
Na21 Na 0.04582 0.92547 0.14553 1.00000
Na22 Na 0.74910 0.28741 0.93070 1.00000
Na23 Na 0.52500 0.12109 0.07660 1.00000
Na24 Na 0.25090 0.71259 0.06930 1.00000
Na25 Na 0.97261 0.42922 0.64262 1.00000
Na26 Na 0.47261 0.57078 0.85738 1.00000
Na27 Na 0.02739 0.57078 0.35738 1.00000
Na28 Na 0.52739 0.42922 0.14262 1.00000
Na29 Na 0.45418 0.92547 0.64553 1.00000
Na30 Na 0.95418 0.07453 0.85447 1.00000
Na31 Na 0.54582 0.07453 0.35447 1.00000
Na32 Na 0.24910 0.71259 0.56930 1.00000
Co1 Co 0.71364 0.69201 0.84632 1.00000
Co2 Co 0.21364 0.30799 0.65368 1.00000
Co3 Co 0.28636 0.30799 0.15368 1.00000
Co4 Co 0.78636 0.69201 0.34632 1.00000
Co5 Co 0.69692 0.09253 0.72604 1.00000
Co6 Co 0.19692 0.90747 0.77396 1.00000
Co7 Co 0.30308 0.90747 0.27396 1.00000
Co8 Co 0.80308 0.09253 0.22604 1.00000
O1 O 0.11034 0.89789 0.62214 1.00000
O2 O 0.61034 0.10211 0.87786 1.00000
O3 O 0.88966 0.10211 0.37786 1.00000
O4 O 0.38966 0.89789 0.12214 1.00000
O5 O 0.11659 0.32970 0.49411 1.00000
O6 O 0.61659 0.67030 0.00589 1.00000
O7 O 0.88341 0.67030 0.50589 1.00000
O8 O 0.38341 0.32970 0.99411 1.00000
O9 O 0.61231 0.10648 0.56492 1.00000
O10 O 0.11231 0.89352 0.93508 1.00000
O11 O 0.38769 0.89352 0.43508 1.00000
O12 O 0.88769 0.10648 0.06492 1.00000
O13 O 0.82292 0.24968 0.68078 1.00000
O14 O 0.32292 0.75032 0.81922 1.00000
O15 O 0.17708 0.75032 0.31922 1.00000
O16 O 0.67708 0.24968 0.18078 1.00000
O17 O 0.61850 0.68369 0.70030 1.00000
O18 O 0.11850 0.31631 0.79970 1.00000
O19 O 0.38150 0.31631 0.29970 1.00000
O20 O 0.88150 0.68369 0.20030 1.00000
O21 O 0.34891 0.45468 0.60210 1.00000
O22 O 0.84891 0.54532 0.89790 1.00000
O23 O 0.65109 0.54532 0.39790 1.00000
O24 O 0.15109 0.45468 0.10210 1.00000
O25 O 0.29993 0.10121 0.71670 1.00000
O26 O 0.79993 0.89879 0.78330 1.00000
O27 O 0.70007 0.89879 0.28330 1.00000
O28 O 0.20007 0.10121 0.21670 1.00000
