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K2CaNd4Nb2O12

Alexandria ALEX

Alex-ID: agm005226232 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
K2CaNd4Nb2O12
Alex-ID
agm005226232
元素数
5
位点数
21
空间群
C2/m (#12)
晶系
monoclinic
体积
343.64
ų
晶胞参数 a
6.9787
Å
晶胞参数 b
6.9787
Å
晶胞参数 c
9.5197
Å
α 角
78.70
°
β 角
78.70
°
γ 角
49.38
°

组成

元素组成（原子分数）
组成信息
化学式
K2CaNd4Nb2O12
K
2.00 · 9.5%
Ca
1.00 · 4.8%
Nd
4.00 · 19.0%
Nb
2.00 · 9.5%
O
12.00 · 57.1%

能量与稳定性

凸包上方能量
0.1485
eV/atom
形成能
-3.1482
eV/atom
校正后总能量
-169.0464
eV
原始总能量
-160.6189
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1003
eV
费米能级态密度
4.4838
总磁矩
0.0035
μB

其他信息

原型 ID

AB2C2D4E12_47_spg12

分解产物

KNd2NbO6 CaNb2O4 K3NbO4 CaO Nd2O3

计算时间

2023-05-08 18:04:22.412998

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: agm005226232).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005226232
data_agm005226232
_cell_length_a     6.97867
_cell_length_b     6.97867
_cell_length_c     9.51969
_cell_angle_alpha  78.70415
_cell_angle_beta   78.70415
_cell_angle_gamma  49.38118
_cell_volume       343.64409
_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 0.87028 0.87028 0.49657 1.00000
  K2 K 0.12972 0.12972 0.50343 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.87819 0.87819 0.90700 1.00000
  Nd2 Nd 0.42261 0.42261 0.17558 1.00000
  Nd3 Nd 0.57739 0.57739 0.82442 1.00000
  Nd4 Nd 0.12181 0.12181 0.09300 1.00000
  Nb1 Nb 0.31742 0.31742 0.74435 1.00000
  Nb2 Nb 0.68258 0.68258 0.25565 1.00000
  O1 O 0.47658 0.98457 0.84601 1.00000
  O2 O 0.31583 0.77907 0.28794 1.00000
  O3 O 0.24585 0.75415 0.00000 1.00000
  O4 O 0.68417 0.22093 0.71206 1.00000
  O5 O 0.77907 0.31583 0.28794 1.00000
  O6 O 0.75415 0.24585 0.00000 1.00000
  O7 O 0.22093 0.68417 0.71206 1.00000
  O8 O 0.52342 0.01543 0.15399 1.00000
  O9 O 0.31952 0.31952 0.53922 1.00000
  O10 O 0.68048 0.68048 0.46078 1.00000
  O11 O 0.01543 0.52342 0.15399 1.00000
  O12 O 0.98457 0.47658 0.84601 1.00000
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