Ca2Y2Mn3CoO12

Alexandria ALEX

Alex-ID: agm010835149 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ca2Y2Mn3CoO12

Alex-ID

agm010835149

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

223.63

Å³

晶胞参数 a

5.3487

晶胞参数 b

5.5743

晶胞参数 c

7.5005

α 角

90.12

β 角

89.96

γ 角

90.03

组成

元素组成（原子分数）

组成信息

化学式

Ca2Y2Mn3CoO12

2.00 · 10.0%

3.00 · 15.0%

1.00 · 5.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0253

eV/atom

形成能

-2.6706

eV/atom

校正后总能量

-164.4731

原始总能量

-149.1291

电子结构

间接带隙

0.0000

直接带隙

0.0302

费米能级态密度

1.5716

总磁矩

-6.0000

μB

其他信息

原型 ID

AB2C2D3E12_2_spg115

分解产物

Ca3MnCoO6 YMnO3 Co3O4 Ca2Mn3O8 Y2O3

计算时间

2024-05-04 15:47:37.520670

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: agm010835149).

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 agm010835149
data_agm010835149
_cell_length_a     5.34869
_cell_length_b     5.57434
_cell_length_c     7.50050
_cell_angle_alpha  90.12068
_cell_angle_beta   89.95856
_cell_angle_gamma  90.02812
_cell_volume       223.63011
_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 0.48882 0.44612 0.24749 1.00000
  Ca2 Ca 0.98668 0.05528 0.75145 1.00000
  Y1 Y 0.01934 0.93229 0.24482 1.00000
  Y2 Y 0.51562 0.56585 0.75379 1.00000
  Mn1 Mn 0.50050 0.00442 0.49991 1.00000
  Mn2 Mn 0.00050 0.49570 0.49986 1.00000
  Mn3 Mn 0.50094 0.00438 0.00024 1.00000
  Co1 Co 0.99943 0.49152 0.99953 1.00000
  O1 O 0.20209 0.18724 0.04879 1.00000
  O2 O 0.29310 0.71037 0.45310 1.00000
  O3 O 0.79044 0.79012 0.54774 1.00000
  O4 O 0.68266 0.29740 0.95070 1.00000
  O5 O 0.78906 0.80471 0.95498 1.00000
  O6 O 0.69522 0.30121 0.55078 1.00000
  O7 O 0.19685 0.19699 0.44948 1.00000
  O8 O 0.30828 0.71608 0.04726 1.00000
  O9 O 0.60465 0.02963 0.25038 1.00000
  O10 O 0.91878 0.52809 0.24936 1.00000
  O11 O 0.40980 0.96779 0.74990 1.00000
  O12 O 0.09724 0.47480 0.75044 1.00000

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