Tm2IrO6

Alexandria ALEX

Alex-ID: agm005648403 · 空间群: P4_2/mnm (#136)

Alexandria Database API

基础信息

化学式

Tm2IrO6

Alex-ID

agm005648403

元素数

位点数

空间群

P4_2/mnm (#136)

晶系

tetragonal

体积

240.58

Å³

晶胞参数 a

4.9383

晶胞参数 b

4.9383

晶胞参数 c

9.8652

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tm2IrO6

4.00 · 22.2%

2.00 · 11.1%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.0530

eV/atom

形成能

-2.7173

eV/atom

校正后总能量

-144.0172

原始总能量

-135.5897

电子结构

间接带隙

0.0000

直接带隙

0.0335

费米能级态密度

8.6658

总磁矩

5.0107

μB

其他信息

原型 ID

AB2C6_458_spg136

分解产物

IrO3 Tm6IrO12

计算时间

2023-07-09 02:35:07.235493

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: agm005648403).

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 agm005648403
data_agm005648403
_cell_length_a     4.93834
_cell_length_b     4.93834
_cell_length_c     9.86521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.58459
_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
  Tm1 Tm 0.50000 0.50000 0.33135 1.00000
  Tm2 Tm 0.50000 0.50000 0.66865 1.00000
  Tm3 Tm 0.00000 0.00000 0.16865 1.00000
  Tm4 Tm 0.00000 0.00000 0.83135 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.68701 0.68701 0.14840 1.00000
  O2 O 0.68701 0.68701 0.85160 1.00000
  O3 O 0.72092 0.72092 0.50000 1.00000
  O4 O 0.77908 0.22092 0.00000 1.00000
  O5 O 0.81299 0.18701 0.35160 1.00000
  O6 O 0.81299 0.18701 0.64840 1.00000
  O7 O 0.18701 0.81299 0.35160 1.00000
  O8 O 0.18701 0.81299 0.64840 1.00000
  O9 O 0.22092 0.77908 0.00000 1.00000
  O10 O 0.27908 0.27908 0.50000 1.00000
  O11 O 0.31299 0.31299 0.14840 1.00000
  O12 O 0.31299 0.31299 0.85160 1.00000

获取直接链接