Ac2Er(IrO4)3

Alexandria ALEX

Alex-ID: agm004493463 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Ac2Er(IrO4)3

Alex-ID

agm004493463

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

240.70

Å³

晶胞参数 a

6.7675

晶胞参数 b

6.7675

晶胞参数 c

6.7675

α 角

64.48

β 角

64.48

γ 角

64.48

组成

元素组成（原子分数）

组成信息

化学式

Ac2Er(IrO4)3

2.00 · 11.1%

1.00 · 5.6%

3.00 · 16.7%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.1163

eV/atom

形成能

-2.2452

eV/atom

校正后总能量

-139.2745

原始总能量

-130.8470

电子结构

间接带隙

0.0000

直接带隙

0.0064

费米能级态密度

8.9759

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D12_107_spg166

分解产物

ErIrO4 Ac2IrO6 IrO2

计算时间

2022-06-20 16:50:23.253161

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: agm004493463).

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 agm004493463
data_agm004493463
_cell_length_a     6.76748
_cell_length_b     6.76748
_cell_length_c     6.76748
_cell_angle_alpha  64.47928
_cell_angle_beta   64.47928
_cell_angle_gamma  64.47928
_cell_volume       240.69639
_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
  Ac1 Ac 0.61686 0.61686 0.61686 1.00000
  Ac2 Ac 0.38314 0.38314 0.38314 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.29322 0.29322 0.86526 1.00000
  O2 O 0.86238 0.86238 0.41016 1.00000
  O3 O 0.41016 0.86238 0.86238 1.00000
  O4 O 0.86526 0.29322 0.29322 1.00000
  O5 O 0.86238 0.41016 0.86238 1.00000
  O6 O 0.29322 0.86526 0.29322 1.00000
  O7 O 0.70678 0.70678 0.13474 1.00000
  O8 O 0.13762 0.13762 0.58984 1.00000
  O9 O 0.58984 0.13762 0.13762 1.00000
  O10 O 0.13474 0.70678 0.70678 1.00000
  O11 O 0.13762 0.58984 0.13762 1.00000
  O12 O 0.70678 0.13474 0.70678 1.00000

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