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KCr2

Alexandria ALEX

Alex-ID: agm005448579 · 空间群: C2/m (#12)

基础信息

化学式
KCr2
Alex-ID
agm005448579
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
161.65
ų
晶胞参数 a
4.6197
Å
晶胞参数 b
4.6197
Å
晶胞参数 c
12.2229
Å
α 角
88.29
°
β 角
88.29
°
γ 角
38.31
°

组成

元素组成(原子分数)
组成信息
化学式
KCr2
K
2.00 · 33.3%
Cr
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.7266
eV/atom
形成能
0.7266
eV/atom
校正后总能量
-36.3384
eV
原始总能量
-36.3384
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
3.7471
总磁矩
-0.2843
μB

其他信息

原型 ID

AB2_3208_spg12

分解产物

Cr K

计算时间

2023-03-21 08:52:12.829274

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: agm005448579).

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 agm005448579
data_agm005448579
_cell_length_a     4.61971
_cell_length_b     4.61971
_cell_length_c     12.22291
_cell_angle_alpha  88.28635
_cell_angle_beta   88.28635
_cell_angle_gamma  38.31493
_cell_volume       161.64658
_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 0.36822 0.36822 0.66758 1.00000
  K2 K 0.63178 0.63178 0.33242 1.00000
  Cr1 Cr 0.63600 0.63600 0.06051 1.00000
  Cr2 Cr 0.90606 0.90606 0.09881 1.00000
  Cr3 Cr 0.09394 0.09394 0.90119 1.00000
  Cr4 Cr 0.36400 0.36400 0.93949 1.00000
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