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KNdYSbO6

Alexandria ALEX

Alex-ID: agm011567095 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式
KNdYSbO6
Alex-ID
agm011567095
元素数
5
位点数
20
空间群
Pc (#7)
晶系
monoclinic
体积
286.90
ų
晶胞参数 a
5.9725
Å
晶胞参数 b
5.8060
Å
晶胞参数 c
10.0762
Å
α 角
55.19
°
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
KNdYSbO6
K
2.00 · 10.0%
Nd
2.00 · 10.0%
Y
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0245
eV/atom
形成能
-2.9559
eV/atom
校正后总能量
-151.5360
eV
原始总能量
-143.1085
eV

电子结构

间接带隙
3.4376
eV
直接带隙
3.4501
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

ABCDE6_48_spg7

分解产物

K3SbO4 Y3SbO7 Nd3SbO7

计算时间

2024-05-10 10:14:56.215968

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: agm011567095).

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 agm011567095
data_agm011567095
_cell_length_a     5.97250
_cell_length_b     5.80601
_cell_length_c     10.07619
_cell_angle_alpha  55.19453
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.89561
_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 0.23142 0.25474 0.74893 1.00000
  K2 K 0.76858 0.25474 0.24893 1.00000
  Nd1 Nd 0.31088 0.73112 0.24847 1.00000
  Nd2 Nd 0.68912 0.73112 0.74847 1.00000
  Y1 Y 0.23394 0.99891 0.49923 1.00000
  Y2 Y 0.76606 0.99891 0.99923 1.00000
  Sb1 Sb 0.75312 0.49895 0.50009 1.00000
  Sb2 Sb 0.24688 0.49895 0.00009 1.00000
  O1 O 0.76813 0.15054 0.73220 1.00000
  O2 O 0.23187 0.15054 0.23220 1.00000
  O3 O 0.70932 0.79550 0.26323 1.00000
  O4 O 0.29068 0.79550 0.76323 1.00000
  O5 O 0.93264 0.72804 0.55608 1.00000
  O6 O 0.06736 0.72804 0.05608 1.00000
  O7 O 0.52410 0.28338 0.46324 1.00000
  O8 O 0.47590 0.28338 0.96324 1.00000
  O9 O 0.49523 0.67746 0.54407 1.00000
  O10 O 0.50477 0.67746 0.04407 1.00000
  O11 O 0.03672 0.38135 0.44447 1.00000
  O12 O 0.96328 0.38135 0.94447 1.00000
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