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Tb3Dy2UN6

Alexandria ALEX

Alex-ID: agm004654635 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb3Dy2UN6
Alex-ID
agm004654635
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
177.06
ų
晶胞参数 a
6.0055
Å
晶胞参数 b
6.0055
Å
晶胞参数 c
6.0102
Å
α 角
99.58
°
β 角
99.58
°
γ 角
119.97
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3Dy2UN6
Tb
3.00 · 25.0%
Dy
2.00 · 16.7%
U
1.00 · 8.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.8498
eV/atom
校正后总能量
-104.3055
eV
原始总能量
-104.3055
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0140
eV
费米能级态密度
5.0285
总磁矩
0.7144
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Tb3Dy2UN6

计算时间

2022-06-28 08:07:39.900187

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: agm004654635).

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 agm004654635
data_agm004654635
_cell_length_a     6.00553
_cell_length_b     6.00553
_cell_length_c     6.01015
_cell_angle_alpha  99.58481
_cell_angle_beta   99.58481
_cell_angle_gamma  119.97478
_cell_volume       177.06225
_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
  Tb1 Tb 0.16777 0.83223 0.50000 1.00000
  Tb2 Tb 0.83223 0.16777 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.33368 0.66632 0.00000 1.00000
  Dy2 Dy 0.66632 0.33368 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  N1 N 0.92054 0.60594 0.76186 1.00000
  N2 N 0.76467 0.76467 0.23594 1.00000
  N3 N 0.07946 0.39406 0.23814 1.00000
  N4 N 0.60594 0.92054 0.76186 1.00000
  N5 N 0.23533 0.23533 0.76406 1.00000
  N6 N 0.39406 0.07946 0.23814 1.00000
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