K2Nd4MgNb2O12

Alexandria ALEX

Alex-ID: agm005283867 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K2Nd4MgNb2O12

Alex-ID

agm005283867

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

357.83

Å³

晶胞参数 a

6.0960

晶胞参数 b

7.2282

晶胞参数 c

8.8319

α 角

110.25

β 角

94.36

γ 角

98.40

组成

元素组成（原子分数）

组成信息

化学式

K2Nd4MgNb2O12

2.00 · 9.5%

4.00 · 19.0%

1.00 · 4.8%

2.00 · 9.5%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.1722

eV/atom

形成能

-3.0974

eV/atom

校正后总能量

-167.5717

原始总能量

-159.1442

电子结构

间接带隙

0.5316

直接带隙

0.6274

费米能级态密度

-0.4310

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4E12_67_spg1

分解产物

KNd2NbO6 K3NbO4 MgO Nd2O3 Nb

计算时间

2023-05-08 23:51:35.484259

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: agm005283867).

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 agm005283867
data_agm005283867
_cell_length_a     6.09602
_cell_length_b     7.22823
_cell_length_c     8.83193
_cell_angle_alpha  110.24573
_cell_angle_beta   94.35830
_cell_angle_gamma  98.39878
_cell_volume       357.83351
_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 0.87210 0.72478 0.48774 1.00000
  K2 K 0.14813 0.30432 0.48890 1.00000
  Nd1 Nd 0.93254 0.76235 0.06603 1.00000
  Nd2 Nd 0.48309 0.92116 0.77817 1.00000
  Nd3 Nd 0.50417 0.08867 0.21656 1.00000
  Nd4 Nd 0.05155 0.23642 0.98666 1.00000
  Mg1 Mg 0.34145 0.54536 0.90054 1.00000
  Nb1 Nb 0.33473 0.65946 0.28210 1.00000
  Nb2 Nb 0.69252 0.34506 0.70813 1.00000
  O1 O 0.37411 0.38117 0.21530 1.00000
  O2 O 0.40608 0.25403 0.78038 1.00000
  O3 O 0.23165 0.96463 0.96751 1.00000
  O4 O 0.62428 0.80000 0.26394 1.00000
  O5 O 0.79392 0.10148 0.72517 1.00000
  O6 O 0.75895 0.03416 0.03609 1.00000
  O7 O 0.20444 0.92219 0.29399 1.00000
  O8 O 0.60930 0.62240 0.80334 1.00000
  O9 O 0.31205 0.71455 0.51689 1.00000
  O10 O 0.68348 0.30640 0.48850 1.00000
  O11 O 0.99723 0.48005 0.82871 1.00000
  O12 O 0.99492 0.52578 0.19393 1.00000

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