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UNb2AlN4

Alexandria ALEX

Alex-ID: agm018879917 · 空间群: Imma (#74)

基础信息

化学式
UNb2AlN4
Alex-ID
agm018879917
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
180.59
ų
晶胞参数 a
6.3345
Å
晶胞参数 b
6.3345
Å
晶胞参数 c
6.3345
Å
α 角
121.15
°
β 角
118.09
°
γ 角
90.68
°

组成

元素组成(原子分数)
组成信息
化学式
UNb2AlN4
U
2.00 · 12.5%
Nb
4.00 · 25.0%
Al
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2458
eV/atom
形成能
-1.2179
eV/atom
校正后总能量
-153.4533
eV
原始总能量
-153.4533
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
8.5238
总磁矩
0.7740
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

UNbN2 NbN AlN

计算时间

2024-10-22 11:26:43.952244

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: agm018879917).

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 agm018879917
data_agm018879917
_cell_length_a     6.33452
_cell_length_b     6.33452
_cell_length_c     6.33452
_cell_angle_alpha  121.15253
_cell_angle_beta   118.09055
_cell_angle_gamma  90.67699
_cell_volume       180.58816
_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
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Nb4 Nb 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  N1 N 0.76572 0.27609 0.01037 1.00000
  N2 N 0.76572 0.75535 0.48963 1.00000
  N3 N 0.23428 0.24465 0.51037 1.00000
  N4 N 0.23428 0.72391 0.98963 1.00000
  N5 N 0.78209 0.25277 0.52932 1.00000
  N6 N 0.22344 0.25277 0.97068 1.00000
  N7 N 0.77656 0.74723 0.02932 1.00000
  N8 N 0.21791 0.74723 0.47068 1.00000
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