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K4Dy3VSe8

Alexandria ALEX

Alex-ID: agm004723972 · 空间群: R-3m (#166)

基础信息

化学式
K4Dy3VSe8
Alex-ID
agm004723972
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
451.71
ų
晶胞参数 a
8.2469
Å
晶胞参数 b
9.0276
Å
晶胞参数 c
8.2473
Å
α 角
117.19
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K4Dy3VSe8
K
4.00 · 25.0%
Dy
3.00 · 18.8%
V
1.00 · 6.3%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0543
eV/atom
形成能
-1.5024
eV/atom
校正后总能量
-79.3022
eV
原始总能量
-79.3022
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.6154
总磁矩
1.9999
μB

其他信息

原型 ID

AB3C4D8_65_spg12

分解产物

K2VSe3 K(V3Se4)4 KDySe2 V9Se8

计算时间

2022-07-07 23:06:01.917776

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: agm004723972).

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 agm004723972
data_agm004723972
_cell_length_a     8.24695
_cell_length_b     9.02756
_cell_length_c     8.24727
_cell_angle_alpha  117.19084
_cell_angle_beta   119.99869
_cell_angle_gamma  90.00000
_cell_volume       451.70776
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.22243 0.69720 0.97485 1.00000
  Se2 Se 0.22246 0.69723 0.44492 1.00000
  Se3 Se 0.26389 0.29177 0.52778 1.00000
  Se4 Se 0.75242 0.69720 0.97485 1.00000
  Se5 Se 0.24758 0.30280 0.02515 1.00000
  Se6 Se 0.73611 0.70823 0.47222 1.00000
  Se7 Se 0.77754 0.30277 0.55508 1.00000
  Se8 Se 0.77757 0.30280 0.02515 1.00000
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