KAlCr2O8

Alexandria ALEX

Alex-ID: agm018323769 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

KAlCr2O8

Alex-ID

agm018323769

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

185.72

Å³

晶胞参数 a

5.1858

晶胞参数 b

5.1858

晶胞参数 c

7.7725

α 角

87.52

β 角

92.48

γ 角

117.17

组成

元素组成（原子分数）

组成信息

化学式

KAlCr2O8

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1675

eV/atom

校正后总能量

-89.7707

原始总能量

-80.1264

电子结构

间接带隙

2.3501

直接带隙

2.3760

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_0_spg164

分解产物

KAlCr2O8

计算时间

2025-01-24 17:01:29

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: agm018323769).

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 agm018323769
data_agm018323769
_cell_length_a     5.18580
_cell_length_b     5.18580
_cell_length_c     7.77248
_cell_angle_alpha  87.52195
_cell_angle_beta   92.47805
_cell_angle_gamma  117.16690
_cell_volume       185.72315
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.36134 0.63866 0.20464 1.00000
  Cr2 Cr 0.63866 0.36134 0.79536 1.00000
  O1 O 0.27889 0.20819 0.82950 1.00000
  O2 O 0.20837 0.79163 0.07260 1.00000
  O3 O 0.31540 0.68460 0.40430 1.00000
  O4 O 0.68460 0.31540 0.59570 1.00000
  O5 O 0.79163 0.20837 0.92740 1.00000
  O6 O 0.79181 0.72111 0.82950 1.00000
  O7 O 0.20819 0.27889 0.17050 1.00000
  O8 O 0.72111 0.79181 0.17050 1.00000

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