La2SnO5

Alexandria ALEX

Alex-ID: agm005952011 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

La2SnO5

Alex-ID

agm005952011

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

504.61

Å³

晶胞参数 a

3.9161

晶胞参数 b

7.7938

晶胞参数 c

16.5328

α 角

90.00

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

La2SnO5

8.00 · 25.0%

4.00 · 12.5%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0451

eV/atom

形成能

-3.2447

eV/atom

校正后总能量

-258.4268

原始总能量

-244.3810

电子结构

间接带隙

2.6687

直接带隙

2.6813

费米能级态密度

0.0000

总磁矩

0.0002

μB

其他信息

原型 ID

AB2C5_1183_spg62

分解产物

La2Sn2O7 La2O3

计算时间

2023-09-03 09:19:34

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: agm005952011).

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 agm005952011
data_agm005952011
_cell_length_a     3.91612
_cell_length_b     7.79380
_cell_length_c     16.53285
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       504.60617
_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
  La1 La 0.75000 0.37714 0.41791 1.00000
  La2 La 0.75000 0.36729 0.75453 1.00000
  La3 La 0.25000 0.13271 0.25453 1.00000
  La4 La 0.25000 0.12286 0.91791 1.00000
  La5 La 0.75000 0.87714 0.08209 1.00000
  La6 La 0.75000 0.86729 0.74547 1.00000
  La7 La 0.25000 0.63271 0.24547 1.00000
  La8 La 0.25000 0.62286 0.58209 1.00000
  Sn1 Sn 0.75000 0.37959 0.07212 1.00000
  Sn2 Sn 0.25000 0.12041 0.57212 1.00000
  Sn3 Sn 0.75000 0.87959 0.42788 1.00000
  Sn4 Sn 0.25000 0.62041 0.92788 1.00000
  O1 O 0.25000 0.39016 0.32750 1.00000
  O2 O 0.25000 0.40972 0.03182 1.00000
  O3 O 0.25000 0.41319 0.84867 1.00000
  O4 O 0.25000 0.34863 0.50393 1.00000
  O5 O 0.75000 0.21424 0.17131 1.00000
  O6 O 0.25000 0.28576 0.67131 1.00000
  O7 O 0.75000 0.15137 0.00393 1.00000
  O8 O 0.75000 0.08681 0.34867 1.00000
  O9 O 0.75000 0.09028 0.53182 1.00000
  O10 O 0.75000 0.10984 0.82750 1.00000
  O11 O 0.25000 0.89016 0.17250 1.00000
  O12 O 0.25000 0.90972 0.46818 1.00000
  O13 O 0.25000 0.91319 0.65133 1.00000
  O14 O 0.25000 0.84863 0.99607 1.00000
  O15 O 0.75000 0.71424 0.32869 1.00000
  O16 O 0.25000 0.78576 0.82869 1.00000
  O17 O 0.75000 0.65137 0.49607 1.00000
  O18 O 0.75000 0.58681 0.15133 1.00000
  O19 O 0.75000 0.59028 0.96818 1.00000
  O20 O 0.75000 0.60984 0.67250 1.00000

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