Na3(CO4)2

Alexandria ALEX

Alex-ID: agm005276366 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Na3(CO4)2

Alex-ID

agm005276366

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

378.03

Å³

晶胞参数 a

12.4195

晶胞参数 b

12.4195

晶胞参数 c

9.4549

α 角

63.28

β 角

63.28

γ 角

16.92

组成

元素组成（原子分数）

组成信息

化学式

Na3(CO4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0294

eV/atom

形成能

-1.7077

eV/atom

校正后总能量

-168.5405

原始总能量

-157.3038

电子结构

间接带隙

0.0000

直接带隙

0.0036

费米能级态密度

8.6529

总磁矩

6.0049

μB

其他信息

原型 ID

A2B3C8_639_spg15

分解产物

Na3(CO3)2 CO2 NaO4

计算时间

2023-05-11 06:46:24.401169

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: agm005276366).

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 agm005276366
data_agm005276366
_cell_length_a     12.41951
_cell_length_b     12.41951
_cell_length_c     9.45492
_cell_angle_alpha  63.28277
_cell_angle_beta   63.28277
_cell_angle_gamma  16.91857
_cell_volume       378.02828
_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 0.18514 0.81486 0.25000 1.00000
  Na2 Na 0.81486 0.18514 0.75000 1.00000
  Na3 Na 0.94525 0.34647 0.97483 1.00000
  Na4 Na 0.65353 0.05475 0.52517 1.00000
  Na5 Na 0.05475 0.65353 0.02517 1.00000
  Na6 Na 0.34647 0.94525 0.47483 1.00000
  C1 C 0.83504 0.34943 0.33577 1.00000
  C2 C 0.65057 0.16496 0.16423 1.00000
  C3 C 0.16496 0.65057 0.66423 1.00000
  C4 C 0.34943 0.83504 0.83577 1.00000
  O1 O 0.82260 0.47337 0.30917 1.00000
  O2 O 0.52663 0.17740 0.19083 1.00000
  O3 O 0.17740 0.52663 0.69083 1.00000
  O4 O 0.47337 0.82260 0.80917 1.00000
  O5 O 0.95263 0.16218 0.47019 1.00000
  O6 O 0.83782 0.04737 0.02981 1.00000
  O7 O 0.04737 0.83782 0.52981 1.00000
  O8 O 0.16218 0.95263 0.97019 1.00000
  O9 O 0.74781 0.39885 0.23250 1.00000
  O10 O 0.60115 0.25219 0.26750 1.00000
  O11 O 0.25219 0.60115 0.76750 1.00000
  O12 O 0.39885 0.74781 0.73250 1.00000
  O13 O 0.48890 0.97477 0.97062 1.00000
  O14 O 0.02523 0.51110 0.52938 1.00000
  O15 O 0.51110 0.02523 0.02938 1.00000
  O16 O 0.97477 0.48890 0.47062 1.00000

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