导航

HEAS Data Platform · 材料科学计算数据库

ScU2(BiN)2

Alexandria ALEX

Alex-ID: agm017752772 · 空间群: C2/m (#12)

基础信息

化学式
ScU2(BiN)2
Alex-ID
agm017752772
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
148.43
ų
晶胞参数 a
3.8898
Å
晶胞参数 b
6.2693
Å
晶胞参数 c
6.9483
Å
α 角
69.93
°
β 角
73.75
°
γ 角
71.93
°

组成

元素组成(原子分数)
组成信息
化学式
ScU2(BiN)2
Sc
1.00 · 14.3%
U
2.00 · 28.6%
Bi
2.00 · 28.6%
N
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0365
eV/atom
形成能
-1.0625
eV/atom
校正后总能量
-60.0123
eV
原始总能量
-60.0123
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0168
eV
费米能级态密度
10.1359
总磁矩
3.2663
μB

其他信息

原型 ID

AB2C2D2_65_spg2

分解产物

U2BiN2 ScBi

计算时间

2025-05-20 10:27:43

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: agm017752772).

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 agm017752772
data_agm017752772
_cell_length_a     3.88976
_cell_length_b     6.26928
_cell_length_c     6.94830
_cell_angle_alpha  69.93241
_cell_angle_beta   73.75477
_cell_angle_gamma  71.93267
_cell_volume       148.42887
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  U1 U 0.19379 0.38690 0.22554 1.00000
  U2 U 0.80621 0.61310 0.77446 1.00000
  Bi1 Bi 0.57520 0.19950 0.65043 1.00000
  Bi2 Bi 0.42480 0.80050 0.34957 1.00000
  N1 N 0.20682 0.66540 0.92080 1.00000
  N2 N 0.79318 0.33460 0.07920 1.00000
获取直接链接