Al2Cr2O7

Alexandria ALEX

Alex-ID: agm005238728 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Al2Cr2O7

Alex-ID

agm005238728

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

213.43

Å³

晶胞参数 a

6.6788

晶胞参数 b

6.6788

晶胞参数 c

7.1126

α 角

58.42

β 角

58.42

γ 角

56.86

组成

元素组成（原子分数）

组成信息

化学式

Al2Cr2O7

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.3083

eV/atom

形成能

-2.3653

eV/atom

校正后总能量

-174.9271

原始总能量

-157.0431

电子结构

间接带隙

0.0000

直接带隙

0.0129

费米能级态密度

2.5772

总磁矩

7.9984

μB

其他信息

原型 ID

A2B2C7_0_spg227

分解产物

CrO2 Al2O3

计算时间

2023-05-09 04:51:26.006674

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: agm005238728).

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 agm005238728
data_agm005238728
_cell_length_a     6.67885
_cell_length_b     6.67885
_cell_length_c     7.11255
_cell_angle_alpha  58.42172
_cell_angle_beta   58.42172
_cell_angle_gamma  56.86470
_cell_volume       213.43386
_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
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  O1 O 0.62974 0.62974 0.67306 1.00000
  O2 O 0.37026 0.37026 0.32694 1.00000
  O3 O 0.17489 0.17489 0.14746 1.00000
  O4 O 0.11764 0.11764 0.64830 1.00000
  O5 O 0.82837 0.36070 0.00664 1.00000
  O6 O 0.84309 0.43002 0.36134 1.00000
  O7 O 0.36070 0.82837 0.00664 1.00000
  O8 O 0.43002 0.84309 0.36134 1.00000
  O9 O 0.88236 0.88236 0.35170 1.00000
  O10 O 0.63930 0.17163 0.99336 1.00000
  O11 O 0.15691 0.56998 0.63866 1.00000
  O12 O 0.82511 0.82511 0.85254 1.00000
  O13 O 0.56998 0.15691 0.63866 1.00000
  O14 O 0.17163 0.63930 0.99336 1.00000

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