Na2LiCoAsCO7

Alexandria ALEX

Alex-ID: agm010397367 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Na2LiCoAsCO7

Alex-ID

agm010397367

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

320.96

Å³

晶胞参数 a

5.2220

晶胞参数 b

6.8214

晶胞参数 c

9.0478

α 角

95.11

β 角

90.72

γ 角

90.65

组成

元素组成（原子分数）

组成信息

化学式

Na2LiCoAsCO7

4.00 · 15.4%

2.00 · 7.7%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.0180

eV/atom

形成能

-1.9588

eV/atom

校正后总能量

-171.4426

原始总能量

-157.8625

电子结构

间接带隙

2.8019

直接带隙

2.8696

费米能级态密度

0.0000

总磁矩

5.8548

μB

其他信息

原型 ID

ABCDE2F7_14_spg1

分解产物

Na3CoAsCO7 Li3AsO4 CoCO3

计算时间

2024-08-25 00:07:20.465527

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: agm010397367).

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 agm010397367
data_agm010397367
_cell_length_a     5.22200
_cell_length_b     6.82144
_cell_length_c     9.04779
_cell_angle_alpha  95.11499
_cell_angle_beta   90.72089
_cell_angle_gamma  90.64884
_cell_volume       320.96277
_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 0.26412 0.31947 0.08380 1.00000
  Na2 Na 0.75139 0.96894 0.22874 1.00000
  Na3 Na 0.26028 0.51356 0.75105 1.00000
  Na4 Na 0.25131 0.01122 0.76049 1.00000
  Li1 Li 0.79884 0.42704 0.30220 1.00000
  Li2 Li 0.74778 0.76847 0.88005 1.00000
  Co1 Co 0.79082 0.25886 0.66731 1.00000
  Co2 Co 0.21616 0.73156 0.35262 1.00000
  As1 As 0.29975 0.23235 0.42457 1.00000
  As2 As 0.70073 0.74278 0.57688 1.00000
  C1 C 0.24191 0.75760 0.03373 1.00000
  C2 C 0.74182 0.27709 0.95624 1.00000
  O1 O 0.72314 0.27213 0.09846 1.00000
  O2 O 0.00116 0.79715 0.03637 1.00000
  O3 O 0.35570 0.68280 0.14508 1.00000
  O4 O 0.23513 0.01911 0.31247 1.00000
  O5 O 0.17643 0.41562 0.32668 1.00000
  O6 O 0.62948 0.25707 0.44596 1.00000
  O7 O 0.82403 0.71681 0.39976 1.00000
  O8 O 0.16664 0.23753 0.59643 1.00000
  O9 O 0.37065 0.72945 0.55857 1.00000
  O10 O 0.79167 0.56741 0.69429 1.00000
  O11 O 0.77974 0.95425 0.68825 1.00000
  O12 O 0.53845 0.27457 0.87026 1.00000
  O13 O 0.96368 0.28285 0.89194 1.00000
  O14 O 0.37918 0.78431 0.91781 1.00000

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