Ca2LaNbO6

Alexandria ALEX

Alex-ID: agm002174530 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ca2LaNbO6

Alex-ID

agm002174530

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

146.76

Å³

晶胞参数 a

5.8448

晶胞参数 b

5.8449

晶胞参数 c

6.0270

α 角

121.21

β 角

89.23

γ 角

118.65

组成

元素组成（原子分数）

组成信息

化学式

Ca2LaNbO6

1.00 · 10.0%

2.00 · 20.0%

6.00 · 60.0%

1.00 · 10.0%

能量与稳定性

凸包上方能量

0.0872

eV/atom

形成能

-3.3946

eV/atom

校正后总能量

-82.6968

原始总能量

-78.4831

电子结构

间接带隙

2.8610

直接带隙

2.9939

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_17_spg2

分解产物

Ca2LaNbO6

计算时间

2018-06-08 18:55:00

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: agm002174530).

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 agm002174530
data_agm002174530
_cell_length_a     5.84482
_cell_length_b     5.84493
_cell_length_c     6.02703
_cell_angle_alpha  121.21408
_cell_angle_beta   89.22649
_cell_angle_gamma  118.65373
_cell_volume       146.75574
_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
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.24785 0.96127 0.20921 1.00000
  Ca2 Ca 0.75212 0.03871 0.79079 1.00000
  O1 O 0.65679 0.96247 0.14638 1.00000
  O2 O 0.28201 0.35839 0.64040 1.00000
  O3 O 0.18393 0.48963 0.14641 1.00000
  O4 O 0.71803 0.64166 0.35960 1.00000
  O5 O 0.81606 0.51036 0.85359 1.00000
  O6 O 0.34320 0.03753 0.85363 1.00000
  La1 La 1.00000 0.50000 0.50000 1.00000

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