Ba2Y3Mn2Cr3O15

Alexandria ALEX

Alex-ID: agm010136612 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Ba2Y3Mn2Cr3O15

Alex-ID

agm010136612

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

299.36

Å³

晶胞参数 a

14.0378

晶胞参数 b

14.0378

晶胞参数 c

3.9121

α 角

90.00

β 角

90.00

γ 角

157.15

组成

元素组成（原子分数）

组成信息

化学式

Ba2Y3Mn2Cr3O15

2.00 · 8.0%

3.00 · 12.0%

2.00 · 8.0%

3.00 · 12.0%

15.00 · 60.0%

能量与稳定性

凸包上方能量

0.1725

eV/atom

形成能

-2.7271

eV/atom

校正后总能量

-212.9945

原始总能量

-193.0594

电子结构

间接带隙

0.0000

直接带隙

0.0939

费米能级态密度

2.0752

总磁矩

14.9999

μB

其他信息

原型 ID

A2B2C3D3E15_0_spg65

分解产物

BaMnO3 YCrO3

计算时间

2024-06-24 11:35:23.630083

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: agm010136612).

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 agm010136612
data_agm010136612
_cell_length_a     14.03783
_cell_length_b     14.03783
_cell_length_c     3.91211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.15042
_cell_volume       299.36010
_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
  Ba1 Ba 0.30151 0.69849 0.00000 1.00000
  Ba2 Ba 0.69849 0.30151 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.10362 0.89638 0.00000 1.00000
  Y3 Y 0.89638 0.10362 0.00000 1.00000
  Mn1 Mn 0.19856 0.80144 0.50000 1.00000
  Mn2 Mn 0.80144 0.19856 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.59723 0.40277 0.50000 1.00000
  Cr3 Cr 0.40277 0.59723 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
  O4 O 0.80890 0.19110 0.00000 1.00000
  O5 O 0.19110 0.80890 0.00000 1.00000
  O6 O 0.59056 0.40944 0.00000 1.00000
  O7 O 0.40944 0.59056 0.00000 1.00000
  O8 O 0.36618 0.08262 0.50000 1.00000
  O9 O 0.91738 0.63382 0.50000 1.00000
  O10 O 0.63382 0.91738 0.50000 1.00000
  O11 O 0.08262 0.36618 0.50000 1.00000
  O12 O 0.79730 0.70458 0.50000 1.00000
  O13 O 0.20270 0.29542 0.50000 1.00000
  O14 O 0.29542 0.20270 0.50000 1.00000
  O15 O 0.70458 0.79730 0.50000 1.00000

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