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KYb(CO3)2

Alexandria ALEX

Alex-ID: agm003226703 · 空间群: C2/c (#15)

基础信息

化学式
KYb(CO3)2
Alex-ID
agm003226703
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
275.84
ų
晶胞参数 a
6.4787
Å
晶胞参数 b
6.4787
Å
晶胞参数 c
7.0774
Å
α 角
76.89
°
β 角
76.89
°
γ 角
98.17
°

组成

元素组成(原子分数)
组成信息
化学式
KYb(CO3)2
K
2.00 · 10.0%
Yb
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.3727
eV/atom
校正后总能量
-149.1047
eV
原始总能量
-140.6772
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0075
eV
费米能级态密度
20.8689
总磁矩
2.0951
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

KYb(CO3)2

计算时间

2021-12-07 17:29:06.159693

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: agm003226703).

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 agm003226703
data_agm003226703
_cell_length_a     6.47866
_cell_length_b     6.47866
_cell_length_c     7.07737
_cell_angle_alpha  76.89111
_cell_angle_beta   76.89111
_cell_angle_gamma  98.17492
_cell_volume       275.84475
_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 0.87701 0.12299 0.75000 1.00000
  K2 K 0.12299 0.87701 0.25000 1.00000
  Yb1 Yb 0.40586 0.59414 0.75000 1.00000
  Yb2 Yb 0.59414 0.40586 0.25000 1.00000
  C1 C 0.60414 0.85675 0.25114 1.00000
  C2 C 0.14325 0.39586 0.24886 1.00000
  C3 C 0.39586 0.14325 0.74886 1.00000
  C4 C 0.85675 0.60414 0.75114 1.00000
  O1 O 0.05502 0.58928 0.72867 1.00000
  O2 O 0.41072 0.94498 0.77133 1.00000
  O3 O 0.94498 0.41072 0.27133 1.00000
  O4 O 0.58928 0.05502 0.22867 1.00000
  O5 O 0.79657 0.74726 0.62733 1.00000
  O6 O 0.25274 0.20343 0.87267 1.00000
  O7 O 0.20343 0.25274 0.37267 1.00000
  O8 O 0.74726 0.79657 0.12733 1.00000
  O9 O 0.70310 0.46688 0.89786 1.00000
  O10 O 0.53312 0.29690 0.60214 1.00000
  O11 O 0.29690 0.53312 0.10214 1.00000
  O12 O 0.46688 0.70310 0.39786 1.00000
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