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KDy2CuO4

Alexandria ALEX

Alex-ID: agm004775366 · 空间群: Cmcm (#63)

基础信息

化学式
KDy2CuO4
Alex-ID
agm004775366
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
237.99
ų
晶胞参数 a
3.4600
Å
晶胞参数 b
6.0761
Å
晶胞参数 c
11.8091
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.54
°

组成

元素组成(原子分数)
组成信息
化学式
KDy2CuO4
K
2.00 · 12.5%
Dy
4.00 · 25.0%
Cu
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1349
eV/atom
形成能
-2.8255
eV/atom
校正后总能量
-113.8133
eV
原始总能量
-108.1950
eV

电子结构

间接带隙
1.6004
eV
直接带隙
1.6383
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_514_spg63

分解产物

KCuO Dy2O3

计算时间

2022-07-18 21:05:12.828153

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: agm004775366).

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 agm004775366
data_agm004775366
_cell_length_a     3.45996
_cell_length_b     6.07611
_cell_length_c     11.80911
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.54201
_cell_volume       237.98868
_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 0.09927 0.19854 0.75000 1.00000
  K2 K 0.90073 0.80146 0.25000 1.00000
  Dy1 Dy 0.36739 0.73478 0.56069 1.00000
  Dy2 Dy 0.63261 0.26522 0.06069 1.00000
  Dy3 Dy 0.63261 0.26522 0.43931 1.00000
  Dy4 Dy 0.36739 0.73478 0.93931 1.00000
  Cu1 Cu 0.82385 0.64769 0.75000 1.00000
  Cu2 Cu 0.17615 0.35231 0.25000 1.00000
  O1 O 0.25496 0.50992 0.09747 1.00000
  O2 O 0.74504 0.49008 0.59747 1.00000
  O3 O 0.74504 0.49008 0.90253 1.00000
  O4 O 0.25496 0.50992 0.40253 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.42279 0.84558 0.75000 1.00000
  O8 O 0.57721 0.15442 0.25000 1.00000
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