KRb2LaNb2O8

Alexandria ALEX

Alex-ID: agm011209660 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

KRb2LaNb2O8

Alex-ID

agm011209660

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

569.04

Å³

晶胞参数 a

6.4735

晶胞参数 b

8.2667

晶胞参数 c

10.6354

α 角

88.89

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KRb2LaNb2O8

2.00 · 7.1%

4.00 · 14.3%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0023

eV/atom

形成能

-2.9651

eV/atom

校正后总能量

-218.5633

原始总能量

-207.3267

电子结构

间接带隙

4.2490

直接带隙

4.2490

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2E8_109_spg11

分解产物

Rb3LaNb2O8 K3La2Nb3O12 K3NbO4

计算时间

2024-08-01 01:11:13.629179

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: agm011209660).

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 agm011209660
data_agm011209660
_cell_length_a     6.47348
_cell_length_b     8.26671
_cell_length_c     10.63540
_cell_angle_alpha  88.88845
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       569.03990
_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 0.75000 0.69706 0.05397 1.00000
  K2 K 0.25000 0.30294 0.94603 1.00000
  Rb1 Rb 0.75000 0.50251 0.71630 1.00000
  Rb2 Rb 0.25000 0.49749 0.28370 1.00000
  Rb3 Rb 0.75000 0.21276 0.42808 1.00000
  Rb4 Rb 0.25000 0.78724 0.57192 1.00000
  La1 La 0.75000 0.98892 0.76262 1.00000
  La2 La 0.25000 0.01108 0.23738 1.00000
  Nb1 Nb 0.75000 0.76054 0.39729 1.00000
  Nb2 Nb 0.25000 0.23946 0.60271 1.00000
  Nb3 Nb 0.75000 0.20945 0.08450 1.00000
  Nb4 Nb 0.25000 0.79055 0.91550 1.00000
  O1 O 0.75000 0.54246 0.43172 1.00000
  O2 O 0.25000 0.45754 0.56828 1.00000
  O3 O 0.75000 0.02388 0.98449 1.00000
  O4 O 0.25000 0.97612 0.01551 1.00000
  O5 O 0.75000 0.87218 0.55118 1.00000
  O6 O 0.25000 0.12782 0.44882 1.00000
  O7 O 0.99101 0.81279 0.30298 1.00000
  O8 O 0.00899 0.18721 0.69702 1.00000
  O9 O 0.49101 0.18721 0.69702 1.00000
  O10 O 0.50899 0.81279 0.30298 1.00000
  O11 O 0.98871 0.21371 0.18833 1.00000
  O12 O 0.01129 0.78629 0.81167 1.00000
  O13 O 0.48871 0.78629 0.81167 1.00000
  O14 O 0.51129 0.21371 0.18833 1.00000
  O15 O 0.75000 0.38756 0.97787 1.00000
  O16 O 0.25000 0.61244 0.02213 1.00000

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