ErTl(SeO3)2

Alexandria ALEX

Alex-ID: agm017260126 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

ErTl(SeO3)2

Alex-ID

agm017260126

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

360.63

Å³

晶胞参数 a

7.1687

晶胞参数 b

7.1687

晶胞参数 c

7.3886

α 角

77.63

β 角

102.37

γ 角

87.44

组成

元素组成（原子分数）

组成信息

化学式

ErTl(SeO3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0085

eV/atom

形成能

-2.0081

eV/atom

校正后总能量

-127.4803

原始总能量

-119.0528

电子结构

间接带隙

3.7058

直接带隙

3.8432

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_93_spg15

分解产物

ErTl(SeO3)2

计算时间

2024-12-11 18:18:45

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: agm017260126).

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 agm017260126
data_agm017260126
_cell_length_a     7.16869
_cell_length_b     7.16869
_cell_length_c     7.38859
_cell_angle_alpha  77.62746
_cell_angle_beta   102.37254
_cell_angle_gamma  87.43906
_cell_volume       360.63163
_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 0.69012 0.69012 0.75000 1.00000
  Er2 Er 0.30988 0.30988 0.25000 1.00000
  Tl1 Tl 0.08185 0.08185 0.75000 1.00000
  Tl2 Tl 0.91815 0.91815 0.25000 1.00000
  Se1 Se 0.80513 0.43139 0.27571 1.00000
  Se2 Se 0.43139 0.80513 0.22429 1.00000
  Se3 Se 0.19487 0.56861 0.72429 1.00000
  Se4 Se 0.56861 0.19487 0.77571 1.00000
  O1 O 0.72341 0.99569 0.78884 1.00000
  O2 O 0.99569 0.72341 0.71116 1.00000
  O3 O 0.27659 0.00431 0.21116 1.00000
  O4 O 0.00431 0.27659 0.28884 1.00000
  O5 O 0.70586 0.38145 0.72334 1.00000
  O6 O 0.38145 0.70586 0.77666 1.00000
  O7 O 0.29414 0.61855 0.27666 1.00000
  O8 O 0.61855 0.29414 0.22334 1.00000
  O9 O 0.40415 0.21154 0.56512 1.00000
  O10 O 0.21154 0.40415 0.93488 1.00000
  O11 O 0.59585 0.78846 0.43488 1.00000
  O12 O 0.78846 0.59585 0.06512 1.00000

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