Er2(SeO4)3

Alexandria ALEX

Alex-ID: agm005244879 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Er2(SeO4)3

Alex-ID

agm005244879

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

274.65

Å³

晶胞参数 a

7.0579

晶胞参数 b

7.0579

晶胞参数 c

6.5728

α 角

78.19

β 角

78.19

γ 角

59.68

组成

元素组成（原子分数）

组成信息

化学式

Er2(SeO4)3

2.00 · 11.8%

3.00 · 17.6%

12.00 · 70.6%

能量与稳定性

凸包上方能量

0.3166

eV/atom

形成能

-1.7754

eV/atom

校正后总能量

-109.2770

原始总能量

-100.8495

电子结构

间接带隙

0.5714

直接带隙

0.5984

费米能级态密度

-0.3317

总磁矩

4.0911

μB

其他信息

原型 ID

A2B3C12_86_spg5

分解产物

Er2(SeO4)3

计算时间

2023-05-07 12:41:52.583466

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: agm005244879).

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 agm005244879
data_agm005244879
_cell_length_a     7.05785
_cell_length_b     7.05785
_cell_length_c     6.57276
_cell_angle_alpha  78.19088
_cell_angle_beta   78.19088
_cell_angle_gamma  59.68041
_cell_volume       274.64975
_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 0.84858 0.72417 0.85701 1.00000
  Er2 Er 0.27583 0.15142 0.14299 1.00000
  Se1 Se 0.73535 0.67273 0.37044 1.00000
  Se2 Se 0.32727 0.26465 0.62956 1.00000
  Se3 Se 0.37267 0.62733 0.00000 1.00000
  O1 O 0.87868 0.72487 0.50939 1.00000
  O2 O 0.27513 0.12132 0.49061 1.00000
  O3 O 0.10782 0.34775 0.82985 1.00000
  O4 O 0.65225 0.89218 0.17015 1.00000
  O5 O 0.18379 0.71420 0.83708 1.00000
  O6 O 0.28580 0.81621 0.16292 1.00000
  O7 O 0.50107 0.05053 0.80726 1.00000
  O8 O 0.94947 0.49893 0.19274 1.00000
  O9 O 0.61444 0.58741 0.86397 1.00000
  O10 O 0.41259 0.38556 0.13603 1.00000
  O11 O 0.80453 0.07527 0.70411 1.00000
  O12 O 0.92473 0.19547 0.29589 1.00000

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