Er2MgSnO6

Alexandria ALEX

Alex-ID: agm004949062 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Er2MgSnO6

Alex-ID

agm004949062

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

128.32

Å³

晶胞参数 a

5.5441

晶胞参数 b

5.5441

晶胞参数 c

5.7865

α 角

61.38

β 角

61.38

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Er2MgSnO6

2.00 · 20.0%

1.00 · 10.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0520

eV/atom

形成能

-3.2452

eV/atom

校正后总能量

-76.9239

原始总能量

-72.7102

电子结构

间接带隙

3.3728

直接带隙

3.4977

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Er2Sn2O7 Mg2SnO4 Er2O3

计算时间

2022-07-30 16:21:25.350569

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: agm004949062).

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 agm004949062
data_agm004949062
_cell_length_a     5.54411
_cell_length_b     5.54411
_cell_length_c     5.78653
_cell_angle_alpha  61.37535
_cell_angle_beta   61.37511
_cell_angle_gamma  59.99884
_cell_volume       128.31703
_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
  Er1 Er 0.52897 0.52897 0.41308 1.00000
  Er2 Er 0.02926 0.02927 0.91221 1.00000
  Mg1 Mg 0.81020 0.81020 0.56939 1.00000
  Sn1 Sn 0.31470 0.31470 0.05590 1.00000
  O1 O 0.59963 0.19132 0.25955 1.00000
  O2 O 0.19131 0.94950 0.25955 1.00000
  O3 O 0.94950 0.59964 0.25956 1.00000
  O4 O 0.44220 0.68901 0.76198 1.00000
  O5 O 0.68901 0.10681 0.76198 1.00000
  O6 O 0.10681 0.44220 0.76199 1.00000

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