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K2Cr2O7

Alexandria ALEX

Alex-ID: agm006209727 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
K2Cr2O7
Alex-ID
agm006209727
元素数
3
位点数
22
空间群
C2/m (#12)
晶系
monoclinic
体积
412.26
ų
晶胞参数 a
9.2884
Å
晶胞参数 b
9.2884
Å
晶胞参数 c
8.0393
Å
α 角
83.07
°
β 角
83.07
°
γ 角
36.82
°

组成

元素组成（原子分数）
组成信息
化学式
K2Cr2O7
Cr
4.00 · 18.2%
K
4.00 · 18.2%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.1698
eV/atom
形成能
-1.7715
eV/atom
校正后总能量
-151.2905
eV
原始总能量
-133.4064
eV

电子结构

间接带隙
1.1327
eV
直接带隙
1.2187
eV
费米能级态密度
-0.0119
总磁矩
4.0000
μB

其他信息

原型 ID

A2B2C7_195_spg12

分解产物

K2Cr2O7

计算时间

2023-12-17 16:59:33.973252

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: agm006209727).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006209727
data_agm006209727
_cell_length_a     9.28835
_cell_length_b     9.28835
_cell_length_c     8.03931
_cell_angle_alpha  83.07255
_cell_angle_beta   83.07255
_cell_angle_gamma  36.81664
_cell_volume       412.26009
_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
  Cr1 Cr 0.87160 0.87160 0.00779 1.00000
  Cr2 Cr 0.12840 0.12840 0.99221 1.00000
  Cr3 Cr 0.90240 0.90240 0.55566 1.00000
  Cr4 Cr 0.09760 0.09760 0.44434 1.00000
  K1 K 0.47368 0.47368 0.79665 1.00000
  K2 K 0.52632 0.52632 0.20335 1.00000
  K3 K 0.29097 0.29097 0.23920 1.00000
  K4 K 0.70903 0.70903 0.76080 1.00000
  O1 O 0.14151 0.67688 0.07888 1.00000
  O2 O 0.32312 0.85849 0.92112 1.00000
  O3 O 0.85849 0.32312 0.92112 1.00000
  O4 O 0.67688 0.14151 0.07888 1.00000
  O5 O 0.88893 0.88893 0.78848 1.00000
  O6 O 0.11107 0.11107 0.21152 1.00000
  O7 O 0.20909 0.71797 0.46683 1.00000
  O8 O 0.28203 0.79091 0.53317 1.00000
  O9 O 0.79091 0.28203 0.53317 1.00000
  O10 O 0.71797 0.20909 0.46683 1.00000
  O11 O 0.77918 0.77918 0.06585 1.00000
  O12 O 0.22082 0.22082 0.93415 1.00000
  O13 O 0.81921 0.81921 0.48077 1.00000
  O14 O 0.18079 0.18079 0.51923 1.00000
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