LiPr2IrO6

Alexandria ALEX

Alex-ID: agm063674038 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

LiPr2IrO6

Alex-ID

agm063674038

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

122.40

Å³

晶胞参数 a

5.4682

晶胞参数 b

5.4686

晶胞参数 c

5.4685

α 角

62.63

β 角

62.62

γ 角

62.63

组成

元素组成（原子分数）

组成信息

化学式

LiPr2IrO6

1.00 · 10.0%

2.00 · 20.0%

1.00 · 10.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0263

eV/atom

形成能

-2.6727

eV/atom

校正后总能量

-76.8190

原始总能量

-72.6052

电子结构

间接带隙

0.0000

直接带隙

0.0286

费米能级态密度

3.9808

总磁矩

2.0158

μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

LiPr2IrO6

计算时间

2025-03-29 13:24:06

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: agm063674038).

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 agm063674038
data_agm063674038
_cell_length_a     5.46817
_cell_length_b     5.46863
_cell_length_c     5.46851
_cell_angle_alpha  62.63007
_cell_angle_beta   62.62055
_cell_angle_gamma  62.63191
_cell_volume       122.39541
_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
  Li1 Li 0.18384 0.18383 0.18379 1.00000
  Pr1 Pr 0.43389 0.43351 0.43328 1.00000
  Pr2 Pr 0.93382 0.93412 0.93430 1.00000
  Ir1 Ir 0.68384 0.68385 0.68384 1.00000
  O1 O 0.01035 0.44331 0.84629 1.00000
  O2 O 0.44402 0.84670 0.01010 1.00000
  O3 O 0.84685 0.00993 0.44301 1.00000
  O4 O 0.92354 0.52101 0.35759 1.00000
  O5 O 0.52086 0.35772 0.92486 1.00000
  O6 O 0.35739 0.92443 0.52134 1.00000

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