ErAs(H2O3)2

Alexandria ALEX

Alex-ID: agm007058675 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

ErAs(H2O3)2

Alex-ID

agm007058675

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

250.03

Å³

晶胞参数 a

8.2721

晶胞参数 b

8.2721

晶胞参数 c

5.7148

α 角

79.65

β 角

79.65

γ 角

133.96

组成

元素组成（原子分数）

组成信息

化学式

ErAs(H2O3)2

2.00 · 8.3%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0279

eV/atom

形成能

-2.0920

eV/atom

校正后总能量

-154.0483

原始总能量

-145.6208

电子结构

间接带隙

4.3368

直接带隙

4.3368

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

ABC4D6_7_spg15

分解产物

ErAsO4 H2O

计算时间

2024-05-11 14:08:38.610435

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: agm007058675).

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 agm007058675
data_agm007058675
_cell_length_a     8.27209
_cell_length_b     8.27209
_cell_length_c     5.71478
_cell_angle_alpha  79.65317
_cell_angle_beta   79.65317
_cell_angle_gamma  133.96180
_cell_volume       250.03003
_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 0.82974 0.17026 0.75000 1.00000
  Er2 Er 0.17026 0.82974 0.25000 1.00000
  As1 As 0.33344 0.66656 0.75000 1.00000
  As2 As 0.66656 0.33344 0.25000 1.00000
  H1 H 0.68561 0.85541 0.25147 1.00000
  H2 H 0.14459 0.31439 0.24853 1.00000
  H3 H 0.31439 0.14459 0.74853 1.00000
  H4 H 0.85541 0.68561 0.75147 1.00000
  H5 H 0.75911 0.76788 0.07446 1.00000
  H6 H 0.23212 0.24089 0.42554 1.00000
  H7 H 0.24089 0.23212 0.92554 1.00000
  H8 H 0.76788 0.75911 0.57446 1.00000
  O1 O 0.14438 0.35877 0.93629 1.00000
  O2 O 0.64123 0.85562 0.56371 1.00000
  O3 O 0.85562 0.64123 0.06371 1.00000
  O4 O 0.35877 0.14438 0.43629 1.00000
  O5 O 0.16705 0.62813 0.57769 1.00000
  O6 O 0.37187 0.83295 0.92231 1.00000
  O7 O 0.83295 0.37187 0.42231 1.00000
  O8 O 0.62813 0.16705 0.07769 1.00000
  O9 O 0.71458 0.85345 0.07515 1.00000
  O10 O 0.14655 0.28542 0.42485 1.00000
  O11 O 0.28542 0.14655 0.92485 1.00000
  O12 O 0.85345 0.71458 0.57515 1.00000

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