导航

HEAS Data Platform · 材料科学计算数据库

K3TbU2N6

Alexandria ALEX

Alex-ID: agm040771764 · 空间群: C2/m (#12)

基础信息

化学式
K3TbU2N6
Alex-ID
agm040771764
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
208.20
ų
晶胞参数 a
8.3193
Å
晶胞参数 b
8.3193
Å
晶胞参数 c
7.5924
Å
α 角
70.64
°
β 角
70.64
°
γ 角
24.91
°

组成

元素组成(原子分数)
组成信息
化学式
K3TbU2N6
K
3.00 · 25.0%
Tb
1.00 · 8.3%
U
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0241
eV/atom
形成能
-1.2024
eV/atom
校正后总能量
-92.6594
eV
原始总能量
-92.6594
eV

电子结构

间接带隙
0.9803
eV
直接带隙
1.0143
eV
费米能级态密度
-0.0200
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_251_spg12

分解产物

K3TbU2N6

计算时间

2024-09-05 02:27:07.741987

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: agm040771764).

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 agm040771764
data_agm040771764
_cell_length_a     8.31935
_cell_length_b     8.31935
_cell_length_c     7.59240
_cell_angle_alpha  70.63691
_cell_angle_beta   70.63691
_cell_angle_gamma  24.91191
_cell_volume       208.19564
_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 0.50000 0.50000 1.00000
  K2 K 0.83619 0.83619 0.82952 1.00000
  K3 K 0.16381 0.16381 0.17048 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  U1 U 0.83330 0.83330 0.32733 1.00000
  U2 U 0.16670 0.16670 0.67267 1.00000
  N1 N 0.34233 0.34233 0.14497 1.00000
  N2 N 0.69078 0.69078 0.46651 1.00000
  N3 N 0.65767 0.65767 0.85503 1.00000
  N4 N 0.03222 0.03222 0.76939 1.00000
  N5 N 0.96778 0.96778 0.23061 1.00000
  N6 N 0.30922 0.30922 0.53349 1.00000
获取直接链接