导航

HEAS Data Platform · 材料科学计算数据库

ScPaCoNi

Alexandria ALEX

Alex-ID: agm005207455 · 空间群: Amm2 (#38)

基础信息

化学式
ScPaCoNi
Alex-ID
agm005207455
元素数
4
位点数
4
空间群
Amm2 (#38)
晶系
orthorhombic
体积
70.39
ų
晶胞参数 a
3.4643
Å
晶胞参数 b
3.9188
Å
晶胞参数 c
5.4663
Å
α 角
90.00
°
β 角
108.47
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ScPaCoNi
Sc
1.00 · 25.0%
Pa
1.00 · 25.0%
Co
1.00 · 25.0%
Ni
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.0178
eV/atom
形成能
-0.4572
eV/atom
校正后总能量
-30.5667
eV
原始总能量
-30.5667
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.5118
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_24_spg38

分解产物

ScNi PaCo

计算时间

2022-07-10 17:39:04.086788

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: agm005207455).

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 agm005207455
data_agm005207455
_cell_length_a     3.46432
_cell_length_b     3.91878
_cell_length_c     5.46631
_cell_angle_alpha  90.00000
_cell_angle_beta   108.47430
_cell_angle_gamma  90.00000
_cell_volume       70.38559
_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 0.14319 0.00000 0.28639 1.00000
  Pa1 Pa 0.86990 0.50000 0.73980 1.00000
  Co1 Co 0.40493 0.00000 0.80986 1.00000
  Ni1 Ni 0.58198 0.50000 0.16395 1.00000
获取直接链接