导航

HEAS Data Platform · 材料科学计算数据库

KBaNpO6

Alexandria ALEX

Alex-ID: agm005083707 · 空间群: P312 (#149)

基础信息

化学式
KBaNpO6
Alex-ID
agm005083707
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
176.01
ų
晶胞参数 a
6.2777
Å
晶胞参数 b
6.2776
Å
晶胞参数 c
5.1578
Å
α 角
90.00
°
β 角
90.00
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
KBaNpO6
K
1.00 · 11.1%
Ba
1.00 · 11.1%
Np
1.00 · 11.1%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2470
eV/atom
形成能
-2.5253
eV/atom
校正后总能量
-68.4428
eV
原始总能量
-64.2290
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
8.2182
总磁矩
2.0622
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

KO4 KBa2NpO6 KNpO4 BaNpO4

计算时间

2022-12-17 05:40:37.335264

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: agm005083707).

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 agm005083707
data_agm005083707
_cell_length_a     6.27765
_cell_length_b     6.27765
_cell_length_c     5.15780
_cell_angle_alpha  90.00032
_cell_angle_beta   90.00025
_cell_angle_gamma  59.98524
_cell_volume       176.00504
_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 0.66659 0.66662 0.50007 1.00000
  Ba1 Ba 0.99994 0.99997 0.00002 1.00000
  Np1 Np 0.33331 0.33335 0.49997 1.00000
  O1 O 0.07856 0.32384 0.28762 1.00000
  O2 O 0.32371 0.07864 0.71232 1.00000
  O3 O 0.59750 0.32393 0.71239 1.00000
  O4 O 0.07840 0.59783 0.71207 1.00000
  O5 O 0.32399 0.59749 0.28756 1.00000
  O6 O 0.59776 0.07838 0.28787 1.00000
获取直接链接