K5Y(MoO4)4

Alexandria ALEX

Alex-ID: agm021155083 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

K5Y(MoO4)4

Alex-ID

agm021155083

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

456.34

Å³

晶胞参数 a

7.8551

晶胞参数 b

6.1648

晶胞参数 c

9.7675

α 角

90.00

β 角

105.25

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K5Y(MoO4)4

5.00 · 19.2%

1.00 · 3.8%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0103

eV/atom

形成能

-2.4202

eV/atom

校正后总能量

-197.5552

原始总能量

-172.1945

电子结构

间接带隙

3.8357

直接带隙

3.8880

费米能级态密度

0.0000

总磁矩

0.2135

μB

其他信息

原型 ID

AB4C5D16_6_spg10

分解产物

K3Y(MoO4)3 K9Y(MoO4)6

计算时间

2024-12-31 17:52:11

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: agm021155083).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm021155083
data_agm021155083
_cell_length_a     7.85512
_cell_length_b     6.16483
_cell_length_c     9.76751
_cell_angle_alpha  90.00000
_cell_angle_beta   105.24821
_cell_angle_gamma  90.00000
_cell_volume       456.34459
_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 0.15784 0.50000 0.71192 1.00000
  K2 K 0.57928 0.00000 0.18574 1.00000
  K3 K 0.84216 0.50000 0.28808 1.00000
  K4 K 0.42072 0.00000 0.81426 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.19322 0.00000 0.40786 1.00000
  Mo2 Mo 0.71406 0.50000 0.90037 1.00000
  Mo3 Mo 0.80678 0.00000 0.59214 1.00000
  Mo4 Mo 0.28594 0.50000 0.09963 1.00000
  O1 O 0.91039 0.50000 0.84319 1.00000
  O2 O 0.27203 0.00000 0.25571 1.00000
  O3 O 0.08961 0.50000 0.15681 1.00000
  O4 O 0.72797 0.00000 0.74429 1.00000
  O5 O 0.28531 0.75289 0.50473 1.00000
  O6 O 0.70717 0.26726 0.00838 1.00000
  O7 O 0.28531 0.24711 0.50473 1.00000
  O8 O 0.70717 0.73274 0.00838 1.00000
  O9 O 0.95778 0.00000 0.34550 1.00000
  O10 O 0.52599 0.50000 0.73909 1.00000
  O11 O 0.71469 0.24711 0.49527 1.00000
  O12 O 0.29283 0.73274 0.99162 1.00000
  O13 O 0.71469 0.75289 0.49527 1.00000
  O14 O 0.29283 0.26726 0.99162 1.00000
  O15 O 0.04222 0.00000 0.65450 1.00000
  O16 O 0.47401 0.50000 0.26091 1.00000

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