Na9Co3P8O29
Alexandria ALEXAlex-ID: agm008795014 · 空间群: P-3c1 (#165)
基础信息
化学式
Na9Co3P8O29
Alex-ID
agm008795014
元素数
4
位点数
98
空间群
P-3c1 (#165)
晶系
trigonal
体积
1,300.55
ų
晶胞参数 a
10.0873
Å
晶胞参数 b
10.0873
Å
晶胞参数 c
14.7587
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
Na9Co3P8O29
Na
18.00 · 18.4%
Co
6.00 · 6.1%
P
16.00 · 16.3%
O
58.00 · 59.2%
能量与稳定性
凸包上方能量
0.0028
eV/atom
形成能
-2.4500
eV/atom
校正后总能量
-680.7206
eV
原始总能量
-628.7437
eV
电子结构
间接带隙
1.1594
eV
直接带隙
1.1709
eV
费米能级态密度
-0.0751
总磁矩
24.6375
μB
其他信息
原型 ID
A3B8C9D29_0_spg165
分解产物
Na5P3O10 NaCoPO4 NaPO3 NaPO4
计算时间
2025-03-13 06:48:32
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: agm008795014).
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 agm008795014
data_agm008795014
_cell_length_a 10.08726
_cell_length_b 10.08726
_cell_length_c 14.75875
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1300.54823
_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 0.89833 0.64463 0.05642 1.00000
Na2 Na 0.25370 0.35537 0.44358 1.00000
Na3 Na 0.35537 0.25370 0.05642 1.00000
Na4 Na 0.64463 0.74630 0.94358 1.00000
Na5 Na 0.66667 0.33333 0.88085 1.00000
Na6 Na 0.64463 0.89833 0.44358 1.00000
Na7 Na 0.33333 0.66667 0.11915 1.00000
Na8 Na 0.74630 0.10167 0.05642 1.00000
Na9 Na 0.89833 0.25370 0.55642 1.00000
Na10 Na 0.00000 0.00000 0.50000 1.00000
Na11 Na 0.25370 0.89833 0.94358 1.00000
Na12 Na 0.00000 0.00000 0.00000 1.00000
Na13 Na 0.33333 0.66667 0.61915 1.00000
Na14 Na 0.35537 0.10167 0.55642 1.00000
Na15 Na 0.74630 0.64463 0.55642 1.00000
Na16 Na 0.10167 0.74630 0.44358 1.00000
Na17 Na 0.66667 0.33333 0.38085 1.00000
Na18 Na 0.10167 0.35537 0.94358 1.00000
Co1 Co 0.55970 0.00000 0.25000 1.00000
Co2 Co 0.44030 0.00000 0.75000 1.00000
Co3 Co 0.44030 0.44030 0.25000 1.00000
Co4 Co 0.55970 0.55970 0.75000 1.00000
Co5 Co 0.00000 0.55970 0.25000 1.00000
Co6 Co 0.00000 0.44030 0.75000 1.00000
P1 P 0.31415 0.22500 0.83786 1.00000
P2 P 0.33333 0.66667 0.85713 1.00000
P3 P 0.91085 0.22500 0.33786 1.00000
P4 P 0.68585 0.77500 0.16214 1.00000
P5 P 0.22500 0.91085 0.16214 1.00000
P6 P 0.77500 0.08915 0.83786 1.00000
P7 P 0.66667 0.33333 0.64287 1.00000
P8 P 0.08915 0.31415 0.16214 1.00000
P9 P 0.33333 0.66667 0.35713 1.00000
P10 P 0.31415 0.08915 0.33786 1.00000
P11 P 0.91085 0.68585 0.83786 1.00000
P12 P 0.77500 0.68585 0.33786 1.00000
P13 P 0.66667 0.33333 0.14287 1.00000
P14 P 0.68585 0.91085 0.66214 1.00000
P15 P 0.08915 0.77500 0.66214 1.00000
P16 P 0.22500 0.31415 0.66214 1.00000
O1 O 0.08953 0.62195 0.66640 1.00000
O2 O 0.74570 0.09007 0.33612 1.00000
O3 O 0.25430 0.34437 0.16388 1.00000
O4 O 0.78733 0.00000 0.75000 1.00000
O5 O 0.62195 0.53241 0.33360 1.00000
O6 O 0.00000 0.21267 0.25000 1.00000
O7 O 0.77852 0.78463 0.07848 1.00000
O8 O 0.33405 0.81220 0.82126 1.00000
O9 O 0.21267 0.00000 0.25000 1.00000
O10 O 0.53241 0.91047 0.66640 1.00000
O11 O 0.00611 0.22148 0.07848 1.00000
O12 O 0.78463 0.77852 0.42152 1.00000
O13 O 0.66595 0.47815 0.67874 1.00000
O14 O 0.08953 0.46759 0.16640 1.00000
O15 O 0.00611 0.78463 0.57848 1.00000
O16 O 0.21537 0.99389 0.07848 1.00000
O17 O 0.18780 0.66595 0.32126 1.00000
O18 O 0.53241 0.62195 0.16640 1.00000
O19 O 0.21267 0.21267 0.75000 1.00000
O20 O 0.52185 0.18780 0.67874 1.00000
O21 O 0.09007 0.34437 0.66388 1.00000
O22 O 0.34437 0.25430 0.33612 1.00000
O23 O 0.74570 0.65563 0.83612 1.00000
O24 O 0.77852 0.99389 0.57848 1.00000
O25 O 0.66667 0.33333 0.53894 1.00000
O26 O 0.99389 0.77852 0.92152 1.00000
O27 O 0.90993 0.25430 0.83612 1.00000
O28 O 0.62195 0.08953 0.83360 1.00000
O29 O 0.47815 0.81220 0.32126 1.00000
O30 O 0.78733 0.78733 0.25000 1.00000
O31 O 0.37805 0.46759 0.66640 1.00000
O32 O 0.33333 0.66667 0.46106 1.00000
O33 O 0.34437 0.09007 0.83612 1.00000
O34 O 0.66667 0.33333 0.03894 1.00000
O35 O 0.81220 0.47815 0.17874 1.00000
O36 O 0.46759 0.08953 0.33360 1.00000
O37 O 0.33405 0.52185 0.32126 1.00000
O38 O 0.99389 0.21537 0.42152 1.00000
O39 O 0.78463 0.00611 0.92152 1.00000
O40 O 0.18780 0.52185 0.82126 1.00000
O41 O 0.25430 0.90993 0.66388 1.00000
O42 O 0.22148 0.00611 0.42152 1.00000
O43 O 0.37805 0.91047 0.16640 1.00000
O44 O 0.46759 0.37805 0.83360 1.00000
O45 O 0.21537 0.22148 0.57848 1.00000
O46 O 0.90993 0.65563 0.33612 1.00000
O47 O 0.91047 0.37805 0.33360 1.00000
O48 O 0.47815 0.66595 0.82126 1.00000
O49 O 0.66595 0.18780 0.17874 1.00000
O50 O 0.22148 0.21537 0.92152 1.00000
O51 O 0.81220 0.33405 0.67874 1.00000
O52 O 0.91047 0.53241 0.83360 1.00000
O53 O 0.65563 0.90993 0.16388 1.00000
O54 O 0.33333 0.66667 0.96106 1.00000
O55 O 0.00000 0.78733 0.75000 1.00000
O56 O 0.65563 0.74570 0.66388 1.00000
O57 O 0.52185 0.33405 0.17874 1.00000
O58 O 0.09007 0.74570 0.16388 1.00000
