NaCuCO3

Alexandria ALEX

Alex-ID: agm002140352 · 空间群: Cmme (#67)

Alexandria Database API

基础信息

化学式

NaCuCO3

Alex-ID

agm002140352

元素数

位点数

空间群

Cmme (#67)

晶系

orthorhombic

体积

154.69

Å³

晶胞参数 a

4.0099

晶胞参数 b

4.0111

晶胞参数 c

9.6677

α 角

90.01

β 角

90.01

γ 角

84.16

组成

元素组成（原子分数）

组成信息

化学式

NaCuCO3

2.00 · 16.7%

6.00 · 50.0%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0251

eV/atom

形成能

-1.6389

eV/atom

校正后总能量

-78.8222

原始总能量

-74.6084

电子结构

间接带隙

1.6918

直接带隙

1.9155

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_167_spg67

分解产物

Na2Cu(CO3)2 Cu

计算时间

2018-06-11 14:31:35

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: agm002140352).

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 agm002140352
data_agm002140352
_cell_length_a     4.00991
_cell_length_b     4.01112
_cell_length_c     9.66766
_cell_angle_alpha  90.00679
_cell_angle_beta   90.00718
_cell_angle_gamma  84.16284
_cell_volume       154.69027
_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 0.75009 0.75005 0.62427 1.00000
  Na2 Na 0.25015 0.25010 0.37563 1.00000
  C1 C 0.25008 0.25002 0.74398 1.00000
  C2 C 0.74996 0.74988 0.25592 1.00000
  O1 O 0.46265 0.03741 0.80863 1.00000
  O2 O 0.25011 0.25002 0.61066 1.00000
  O3 O 0.03750 0.46262 0.80863 1.00000
  O4 O 0.53744 0.96254 0.19127 1.00000
  O5 O 0.74986 0.74977 0.38923 1.00000
  O6 O 0.96258 0.53734 0.19126 1.00000
  Cu1 Cu 0.50004 0.99999 0.99996 1.00000
  Cu2 Cu 0.00005 0.49999 0.99995 1.00000

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