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Sr2CaCeCu2IrO10

Alexandria ALEX

Alex-ID: agm010441889 · 空间群: I4mm (#107)

Alexandria Database API

基础信息

化学式
Sr2CaCeCu2IrO10
Alex-ID
agm010441889
元素数
6
位点数
17
空间群
I4mm (#107)
晶系
tetragonal
体积
218.64
ų
晶胞参数 a
15.0081
Å
晶胞参数 b
15.0081
Å
晶胞参数 c
15.0081
Å
α 角
165.27
°
β 角
165.27
°
γ 角
20.90
°

组成

元素组成（原子分数）
组成信息
化学式
Sr2CaCeCu2IrO10
Sr
2.00 · 11.8%
Ca
1.00 · 5.9%
Ce
1.00 · 5.9%
Cu
2.00 · 11.8%
Ir
1.00 · 5.9%
O
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.1019
eV/atom
形成能
-2.3034
eV/atom
校正后总能量
-117.2358
eV
原始总能量
-110.2129
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
9.5139
总磁矩
0.3451
μB

其他信息

原型 ID

ABCD2E2F10_5_spg107

分解产物

CuO Sr2CaIrO6 CeO2

计算时间

2024-06-05 06:25:05.740274

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: agm010441889).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010441889
data_agm010441889
_cell_length_a     15.00808
_cell_length_b     15.00808
_cell_length_c     15.00808
_cell_angle_alpha  165.26567
_cell_angle_beta   165.26567
_cell_angle_gamma  20.89572
_cell_volume       218.64288
_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 0.59054 0.59054 0.00000 1.00000
  Sr2 Sr 0.42063 0.42063 0.00000 1.00000
  Ca1 Ca 0.30066 0.30066 0.00000 1.00000
  Ce1 Ce 0.71716 0.71716 0.00000 1.00000
  Cu1 Cu 0.15262 0.15262 0.00000 1.00000
  Cu2 Cu 0.85912 0.85912 0.00000 1.00000
  Ir1 Ir 0.00806 0.00806 0.00000 1.00000
  O1 O 0.07695 0.07695 0.00000 1.00000
  O2 O 0.94073 0.94073 0.00000 1.00000
  O3 O 0.15747 0.65747 0.50000 1.00000
  O4 O 0.65747 0.15747 0.50000 1.00000
  O5 O 0.85980 0.35980 0.50000 1.00000
  O6 O 0.35980 0.85980 0.50000 1.00000
  O7 O 0.25451 0.75451 0.50000 1.00000
  O8 O 0.75451 0.25451 0.50000 1.00000
  O9 O 0.00983 0.50983 0.50000 1.00000
  O10 O 0.50983 0.00983 0.50000 1.00000
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