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Na9Co3As4O16F3

Alexandria ALEX

Alex-ID: agm010650331 · 空间群: P6_3 (#173)

Alexandria Database API

基础信息

化学式
Na9Co3As4O16F3
Alex-ID
agm010650331
元素数
5
位点数
70
空间群
P6_3 (#173)
晶系
hexagonal
体积
934.37
ų
晶胞参数 a
13.9867
Å
晶胞参数 b
13.9867
Å
晶胞参数 c
5.5152
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
Na9Co3As4O16F3
Na
18.00 · 25.7%
Co
6.00 · 8.6%
As
8.00 · 11.4%
O
32.00 · 45.7%
F
6.00 · 8.6%

能量与稳定性

凸包上方能量
0.0092
eV/atom
形成能
-2.0524
eV/atom
校正后总能量
-414.5333
eV
原始总能量
-380.8160
eV

电子结构

间接带隙
2.6253
eV
直接带隙
2.6707
eV
费米能级态密度
0.0000
总磁矩
18.0257
μB

其他信息

原型 ID

A3B3C4D9E16_0_spg173

分解产物

NaCoAsO4 Na4Co(AsO4)2 NaF

计算时间

2024-08-24 23:57:54.340906

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: agm010650331).

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 agm010650331
data_agm010650331
_cell_length_a     13.98667
_cell_length_b     13.98667
_cell_length_c     5.51520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       934.37348
_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 0.18599 0.09777 0.24512 1.00000
  Na2 Na 0.91179 0.81401 0.24512 1.00000
  Na3 Na 0.90223 0.08821 0.24512 1.00000
  Na4 Na 0.81401 0.90223 0.74512 1.00000
  Na5 Na 0.08821 0.18599 0.74512 1.00000
  Na6 Na 0.09777 0.91179 0.74512 1.00000
  Na7 Na 0.42411 0.58175 0.31901 1.00000
  Na8 Na 0.15763 0.57589 0.31901 1.00000
  Na9 Na 0.41825 0.84237 0.31901 1.00000
  Na10 Na 0.57589 0.41825 0.81901 1.00000
  Na11 Na 0.84237 0.42411 0.81901 1.00000
  Na12 Na 0.58175 0.15763 0.81901 1.00000
  Na13 Na 0.34255 0.42615 0.78125 1.00000
  Na14 Na 0.08360 0.65745 0.78125 1.00000
  Na15 Na 0.57385 0.91640 0.78125 1.00000
  Na16 Na 0.65745 0.57385 0.28125 1.00000
  Na17 Na 0.91640 0.34255 0.28125 1.00000
  Na18 Na 0.42615 0.08360 0.28125 1.00000
  Co1 Co 0.42521 0.35252 0.27564 1.00000
  Co2 Co 0.92731 0.57479 0.27564 1.00000
  Co3 Co 0.64748 0.07269 0.27564 1.00000
  Co4 Co 0.57479 0.64748 0.77564 1.00000
  Co5 Co 0.07269 0.42521 0.77564 1.00000
  Co6 Co 0.35252 0.92731 0.77564 1.00000
  As1 As 0.16040 0.32845 0.25612 1.00000
  As2 As 0.16806 0.83960 0.25612 1.00000
  As3 As 0.67155 0.83194 0.25612 1.00000
  As4 As 0.83960 0.67155 0.75612 1.00000
  As5 As 0.83194 0.16040 0.75612 1.00000
  As6 As 0.32845 0.16806 0.75612 1.00000
  As7 As 0.33333 0.66667 0.83883 1.00000
  As8 As 0.66667 0.33333 0.33883 1.00000
  O1 O 0.20170 0.58465 0.72607 1.00000
  O2 O 0.38295 0.79830 0.72607 1.00000
  O3 O 0.41535 0.61705 0.72607 1.00000
  O4 O 0.79830 0.41535 0.22607 1.00000
  O5 O 0.61705 0.20170 0.22607 1.00000
  O6 O 0.58465 0.38295 0.22607 1.00000
  O7 O 0.09029 0.18774 0.29624 1.00000
  O8 O 0.09745 0.90971 0.29624 1.00000
  O9 O 0.81226 0.90255 0.29624 1.00000
  O10 O 0.90971 0.81226 0.79624 1.00000
  O11 O 0.90255 0.09029 0.79624 1.00000
  O12 O 0.18774 0.09745 0.79624 1.00000
  O13 O 0.29563 0.38333 0.35084 1.00000
  O14 O 0.08770 0.70437 0.35084 1.00000
  O15 O 0.61667 0.91230 0.35084 1.00000
  O16 O 0.70437 0.61667 0.85084 1.00000
  O17 O 0.91230 0.29563 0.85084 1.00000
  O18 O 0.38333 0.08770 0.85084 1.00000
  O19 O 0.09394 0.38202 0.42294 1.00000
  O20 O 0.28808 0.90606 0.42294 1.00000
  O21 O 0.61798 0.71192 0.42294 1.00000
  O22 O 0.90606 0.61798 0.92294 1.00000
  O23 O 0.71192 0.09394 0.92294 1.00000
  O24 O 0.38202 0.28808 0.92294 1.00000
  O25 O 0.15980 0.35977 0.95064 1.00000
  O26 O 0.19997 0.84020 0.95064 1.00000
  O27 O 0.64023 0.80003 0.95064 1.00000
  O28 O 0.84020 0.64023 0.45064 1.00000
  O29 O 0.80003 0.15980 0.45064 1.00000
  O30 O 0.35977 0.19997 0.45064 1.00000
  O31 O 0.33333 0.66667 0.14890 1.00000
  O32 O 0.66667 0.33333 0.64890 1.00000
  F1 F 0.49705 0.51696 0.04523 1.00000
  F2 F 0.01992 0.50295 0.04523 1.00000
  F3 F 0.48304 0.98008 0.04523 1.00000
  F4 F 0.50295 0.48304 0.54523 1.00000
  F5 F 0.98008 0.49705 0.54523 1.00000
  F6 F 0.51696 0.01992 0.54523 1.00000
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