导航

HEAS Data Platform · 材料科学计算数据库

KYFeMoO6

Alexandria ALEX

Alex-ID: agm011363094 · 空间群: P2_1 (#4)

基础信息

化学式
KYFeMoO6
Alex-ID
agm011363094
元素数
5
位点数
20
空间群
P2_1 (#4)
晶系
monoclinic
体积
278.30
ų
晶胞参数 a
5.5401
Å
晶胞参数 b
5.3833
Å
晶胞参数 c
9.3438
Å
α 角
87.07
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KYFeMoO6
K
2.00 · 10.0%
Y
2.00 · 10.0%
Fe
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0540
eV/atom
形成能
-2.5268
eV/atom
校正后总能量
-163.7523
eV
原始总能量
-142.7968
eV

电子结构

间接带隙
1.8649
eV
直接带隙
1.9260
eV
费米能级态密度
0.0000
总磁矩
8.0001
μB

其他信息

原型 ID

ABCDE6_11_spg129

分解产物

K9Y(MoO4)6 Y3MoO7 YFeO3 FeO MoO2

计算时间

2024-04-10 04:27:03.604196

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: agm011363094).

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 agm011363094
data_agm011363094
_cell_length_a     5.54012
_cell_length_b     5.38327
_cell_length_c     9.34378
_cell_angle_alpha  87.06940
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.30403
_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 0.22724 0.23720 0.98846 1.00000
  K2 K 0.72724 0.76280 0.01154 1.00000
  Y1 Y 0.17419 0.27212 0.49950 1.00000
  Y2 Y 0.67419 0.72788 0.50050 1.00000
  Fe1 Fe 0.21998 0.74801 0.70104 1.00000
  Fe2 Fe 0.71998 0.25199 0.29896 1.00000
  Mo1 Mo 0.23023 0.78175 0.26485 1.00000
  Mo2 Mo 0.73023 0.21825 0.73515 1.00000
  O1 O 0.96240 0.56855 0.34551 1.00000
  O2 O 0.46240 0.43145 0.65449 1.00000
  O3 O 0.94059 0.52301 0.65953 1.00000
  O4 O 0.44059 0.47699 0.34047 1.00000
  O5 O 0.54147 0.93005 0.74839 1.00000
  O6 O 0.04147 0.06995 0.25161 1.00000
  O7 O 0.53044 0.94407 0.24448 1.00000
  O8 O 0.03044 0.05593 0.75552 1.00000
  O9 O 0.28272 0.87142 0.48792 1.00000
  O10 O 0.78272 0.12858 0.51208 1.00000
  O11 O 0.20736 0.69475 0.08102 1.00000
  O12 O 0.70736 0.30525 0.91898 1.00000
获取直接链接