Nd(CO3)2

Alexandria ALEX

Alex-ID: agm005686833 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Nd(CO3)2

Alex-ID

agm005686833

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

223.11

Å³

晶胞参数 a

6.9069

晶胞参数 b

6.4731

晶胞参数 c

6.4731

α 角

72.69

β 角

61.63

γ 角

61.63

组成

元素组成（原子分数）

组成信息

化学式

Nd(CO3)2

2.00 · 11.1%

4.00 · 22.2%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.3310

eV/atom

校正后总能量

-147.8966

原始总能量

-139.4691

电子结构

间接带隙

0.0000

直接带隙

0.0082

费米能级态密度

6.3054

总磁矩

2.0352

μB

其他信息

原型 ID

AB2C6_773_spg15

分解产物

Nd(CO3)2

计算时间

2023-07-06 14:18:40.869136

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: agm005686833).

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 agm005686833
data_agm005686833
_cell_length_a     6.90691
_cell_length_b     6.47309
_cell_length_c     6.47309
_cell_angle_alpha  72.69024
_cell_angle_beta   61.63218
_cell_angle_gamma  61.63219
_cell_volume       223.10765
_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
  Nd1 Nd 0.25000 0.18760 0.81240 1.00000
  Nd2 Nd 0.75000 0.81240 0.18760 1.00000
  C1 C 0.36327 0.66999 0.78091 1.00000
  C2 C 0.13673 0.21909 0.33001 1.00000
  C3 C 0.63673 0.33001 0.21909 1.00000
  C4 C 0.86327 0.78091 0.66999 1.00000
  O1 O 0.48413 0.77947 0.60520 1.00000
  O2 O 0.01587 0.39480 0.22053 1.00000
  O3 O 0.51587 0.22053 0.39480 1.00000
  O4 O 0.98413 0.60520 0.77947 1.00000
  O5 O 0.92740 0.79265 0.44886 1.00000
  O6 O 0.57260 0.55114 0.20735 1.00000
  O7 O 0.07260 0.20735 0.55114 1.00000
  O8 O 0.42740 0.44886 0.79265 1.00000
  O9 O 0.17931 0.79560 0.94742 1.00000
  O10 O 0.32069 0.05258 0.20440 1.00000
  O11 O 0.82069 0.20440 0.05258 1.00000
  O12 O 0.67931 0.94742 0.79560 1.00000

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