K2Nd(CO3)2

Alexandria ALEX

Alex-ID: agm002201962 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

K2Nd(CO3)2

Alex-ID

agm002201962

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

162.95

Å³

晶胞参数 a

5.4777

晶胞参数 b

5.4777

晶胞参数 c

7.0238

α 角

67.04

β 角

67.04

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

K2Nd(CO3)2

2.00 · 18.2%

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.2415

eV/atom

形成能

-2.2321

eV/atom

校正后总能量

-79.7264

原始总能量

-75.5126

电子结构

间接带隙

0.0000

直接带隙

0.1421

费米能级态密度

2.1300

总磁矩

0.6232

μB

其他信息

原型 ID

AB2C2D6_877_spg166

分解产物

K5Nd(CO3)4 Nd2CO5 Nd2O3 C

计算时间

2023-03-24 18:17:15.691802

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: agm002201962).

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 agm002201962
data_agm002201962
_cell_length_a     5.47768
_cell_length_b     5.47768
_cell_length_c     7.02383
_cell_angle_alpha  67.04182
_cell_angle_beta   67.04182
_cell_angle_gamma  59.99540
_cell_volume       162.94751
_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
  K1 K 0.20762 0.20762 0.37716 1.00000
  K2 K 0.79238 0.79238 0.62284 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  C1 C 0.57908 0.57908 0.26274 1.00000
  C2 C 0.42092 0.42092 0.73726 1.00000
  O1 O 0.27544 0.27544 0.75798 1.00000
  O2 O 0.69112 0.27542 0.75802 1.00000
  O3 O 0.27542 0.69112 0.75802 1.00000
  O4 O 0.72458 0.30888 0.24198 1.00000
  O5 O 0.30888 0.72458 0.24198 1.00000
  O6 O 0.72456 0.72456 0.24202 1.00000

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