NaNi2(CO3)2

Alexandria ALEX

Alex-ID: agm004575009 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaNi2(CO3)2

Alex-ID

agm004575009

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

128.43

Å³

晶胞参数 a

5.0436

晶胞参数 b

5.1972

晶胞参数 c

5.8522

α 角

92.81

β 角

67.56

γ 角

68.27

组成

元素组成（原子分数）

组成信息

化学式

NaNi2(CO3)2

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.2598

eV/atom

形成能

-1.3519

eV/atom

校正后总能量

-75.9548

原始总能量

-67.4130

电子结构

间接带隙

0.0000

直接带隙

0.0257

费米能级态密度

5.0837

总磁矩

3.0000

μB

其他信息

原型 ID

AB2C2D6_411_spg2

分解产物

NiCO3 Na2CO3 Ni

计算时间

2022-06-23 09:47:50.760349

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: agm004575009).

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

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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 agm004575009
data_agm004575009
_cell_length_a     5.04359
_cell_length_b     5.19724
_cell_length_c     5.85218
_cell_angle_alpha  92.81149
_cell_angle_beta   67.56379
_cell_angle_gamma  68.26559
_cell_volume       128.43174
_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 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.79115 0.29256 0.75833 1.00000
  Ni2 Ni 0.20885 0.70744 0.24167 1.00000
  C1 C 0.19779 0.63947 0.74453 1.00000
  C2 C 0.80221 0.36053 0.25547 1.00000
  O1 O 0.37778 0.67299 0.84724 1.00000
  O2 O 0.84606 0.58619 0.26126 1.00000
  O3 O 0.08251 0.83794 0.63504 1.00000
  O4 O 0.15394 0.41381 0.73874 1.00000
  O5 O 0.91749 0.16206 0.36496 1.00000
  O6 O 0.62222 0.32701 0.15276 1.00000

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