Ca2MnIrO7

Alexandria ALEX

Alex-ID: agm022056554 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

Ca2MnIrO7

Alex-ID

agm022056554

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

267.10

Å³

晶胞参数 a

7.2328

晶胞参数 b

7.2328

晶胞参数 c

7.2328

α 角

120.73

β 角

119.47

γ 角

89.83

组成

元素组成（原子分数）

组成信息

化学式

Ca2MnIrO7

4.00 · 18.2%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0479

eV/atom

形成能

-2.1723

eV/atom

校正后总能量

-161.2755

原始总能量

-148.0818

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

14.3010

总磁矩

-4.1999

μB

其他信息

原型 ID

ABC2D7_42_spg74

分解产物

Ca2Ir2O7 CaO8 Ca3IrO6 Ca2Mn3O8

计算时间

2025-03-06 13:37:56

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: agm022056554).

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 agm022056554
data_agm022056554
_cell_length_a     7.23279
_cell_length_b     7.23279
_cell_length_c     7.23279
_cell_angle_alpha  120.72774
_cell_angle_beta   119.47425
_cell_angle_gamma  89.82860
_cell_volume       267.09887
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  O1 O 0.82347 0.57347 0.25000 1.00000
  O2 O 0.42917 0.17917 0.25000 1.00000
  O3 O 0.82260 0.17956 0.25485 1.00000
  O4 O 0.42471 0.56775 0.24515 1.00000
  O5 O 0.82260 0.56775 0.64304 1.00000
  O6 O 0.42471 0.17956 0.85696 1.00000
  O7 O 0.17653 0.42653 0.75000 1.00000
  O8 O 0.57083 0.82083 0.75000 1.00000
  O9 O 0.17740 0.82044 0.74515 1.00000
  O10 O 0.57529 0.43225 0.75485 1.00000
  O11 O 0.17740 0.43225 0.35696 1.00000
  O12 O 0.57529 0.82044 0.14304 1.00000
  O13 O 0.87391 0.12391 0.75000 1.00000
  O14 O 0.12609 0.87609 0.25000 1.00000

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