Sr3CaSc2(IrO6)2

Alexandria ALEX

Alex-ID: agm010761809 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr3CaSc2(IrO6)2

Alex-ID

agm010761809

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

258.46

Å³

晶胞参数 a

5.6560

晶胞参数 b

5.6746

晶胞参数 c

8.0535

α 角

89.43

β 角

89.92

γ 角

89.56

组成

元素组成（原子分数）

组成信息

化学式

Sr3CaSc2(IrO6)2

3.00 · 15.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0120

eV/atom

形成能

-2.7942

eV/atom

校正后总能量

-152.8375

原始总能量

-144.4101

电子结构

间接带隙

0.0000

直接带隙

0.0160

费米能级态密度

7.8208

总磁矩

4.0172

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Ca2ScIrO6 Sr2ScIrO6

计算时间

2024-07-22 18:21:06.865773

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: agm010761809).

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 agm010761809
data_agm010761809
_cell_length_a     5.65604
_cell_length_b     5.67458
_cell_length_c     8.05345
_cell_angle_alpha  89.43352
_cell_angle_beta   89.92434
_cell_angle_gamma  89.55650
_cell_volume       258.46020
_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
  Sr1 Sr 0.24846 0.74666 0.49672 1.00000
  Sr2 Sr 0.74785 0.24473 0.99751 1.00000
  Sr3 Sr 0.75082 0.25199 0.50299 1.00000
  Ca1 Ca 0.26114 0.76526 0.00630 1.00000
  Sc1 Sc 0.24782 0.25092 0.24826 1.00000
  Sc2 Sc 0.75242 0.74939 0.75180 1.00000
  Ir1 Ir 0.25210 0.25039 0.75173 1.00000
  Ir2 Ir 0.74704 0.74932 0.24801 1.00000
  O1 O 0.78503 0.71645 0.49339 1.00000
  O2 O 0.28620 0.20062 0.99370 1.00000
  O3 O 0.97088 0.04441 0.75246 1.00000
  O4 O 0.46250 0.54612 0.24592 1.00000
  O5 O 0.21518 0.28602 0.50676 1.00000
  O6 O 0.69928 0.78275 0.00543 1.00000
  O7 O 0.03117 0.95262 0.23990 1.00000
  O8 O 0.53399 0.45516 0.74804 1.00000
  O9 O 0.53974 0.02737 0.28155 1.00000
  O10 O 0.05249 0.53479 0.79372 1.00000
  O11 O 0.46003 0.97281 0.71780 1.00000
  O12 O 0.95586 0.47222 0.21801 1.00000

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