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ScNiB4

Alexandria ALEX

Alex-ID: agm077905232 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
ScNiB4
Alex-ID
agm077905232
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
105.85
ų
晶胞参数 a
5.7882
Å
晶胞参数 b
5.7882
Å
晶胞参数 c
3.2531
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.78
°

组成

元素组成（原子分数）
组成信息
化学式
ScNiB4
Sc
2.00 · 16.7%
Ni
2.00 · 16.7%
B
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0041
eV/atom
形成能
-0.5622
eV/atom
校正后总能量
-84.3967
eV
原始总能量
-84.3967
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0310
eV
费米能级态密度
3.0655
总磁矩
0.0001
μB

其他信息

原型 ID

ABC4_301_spg65

分解产物

ScNiB4

计算时间

2025-01-08 23:51:54

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: agm077905232).

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 agm077905232
data_agm077905232
_cell_length_a     5.78825
_cell_length_b     5.78825
_cell_length_c     3.25313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.78376
_cell_volume       105.85343
_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 0.19838 0.80162 0.00000 1.00000
  Sc2 Sc 0.80162 0.19838 0.00000 1.00000
  Ni1 Ni 0.67770 0.67770 0.00000 1.00000
  Ni2 Ni 0.32230 0.32230 0.00000 1.00000
  B1 B 0.43179 0.11684 0.50000 1.00000
  B2 B 0.56821 0.88316 0.50000 1.00000
  B3 B 0.11684 0.43179 0.50000 1.00000
  B4 B 0.88316 0.56821 0.50000 1.00000
  B5 B 0.40521 0.59479 0.50000 1.00000
  B6 B 0.59479 0.40521 0.50000 1.00000
  B7 B 0.12254 0.12254 0.50000 1.00000
  B8 B 0.87746 0.87746 0.50000 1.00000
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