导航

HEAS Data Platform · 材料科学计算数据库

TbU(NbN2)2

Alexandria ALEX

Alex-ID: agm013373531 · 空间群: Imma (#74)

基础信息

化学式
TbU(NbN2)2
Alex-ID
agm013373531
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
200.22
ų
晶胞参数 a
6.5614
Å
晶胞参数 b
6.5614
Å
晶胞参数 c
6.5614
Å
α 角
120.22
°
β 角
119.45
°
γ 角
90.28
°

组成

元素组成(原子分数)
组成信息
化学式
TbU(NbN2)2
Tb
2.00 · 12.5%
U
2.00 · 12.5%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0582
eV/atom
形成能
-1.4744
eV/atom
校正后总能量
-159.3305
eV
原始总能量
-159.3305
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
9.7966
总磁矩
1.3034
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

TbNbN2 UNbN2

计算时间

2024-06-27 08:47:22.593712

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: agm013373531).

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 agm013373531
data_agm013373531
_cell_length_a     6.56137
_cell_length_b     6.56137
_cell_length_c     6.56137
_cell_angle_alpha  120.22399
_cell_angle_beta   119.44923
_cell_angle_gamma  90.28454
_cell_volume       200.22108
_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 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  Nb4 Nb 0.50000 0.00000 0.50000 1.00000
  N1 N 0.73294 0.24731 0.48562 1.00000
  N2 N 0.26169 0.24731 0.01438 1.00000
  N3 N 0.73831 0.75269 0.98562 1.00000
  N4 N 0.26706 0.75269 0.51438 1.00000
  N5 N 0.25640 0.24712 0.49072 1.00000
  N6 N 0.25640 0.76568 0.00928 1.00000
  N7 N 0.74360 0.23432 0.99072 1.00000
  N8 N 0.74360 0.75288 0.50928 1.00000
获取直接链接