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Sc6NiAg3Pd2

Alexandria ALEX

Alex-ID: agm035557828 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Sc6NiAg3Pd2
Alex-ID
agm035557828
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
227.90
ų
晶胞参数 a
7.3806
Å
晶胞参数 b
7.3806
Å
晶胞参数 c
6.9780
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.16
°

组成

元素组成（原子分数）
组成信息
化学式
Sc6NiAg3Pd2
Sc
6.00 · 50.0%
Ni
1.00 · 8.3%
Ag
3.00 · 25.0%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0189
eV/atom
形成能
-0.5067
eV/atom
校正后总能量
-68.7932
eV
原始总能量
-68.7932
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
12.0234
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3D6_176_spg12

分解产物

Sc4Ag3Pd Sc3Ni2Pd Sc3NiPd2

计算时间

2025-03-02 02:49:46

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: agm035557828).

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 agm035557828
data_agm035557828
_cell_length_a     7.38059
_cell_length_b     7.38059
_cell_length_c     6.97804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16199
_cell_volume       227.90033
_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 0.66249 0.33751 0.76831 1.00000
  Sc2 Sc 0.33751 0.66249 0.76831 1.00000
  Sc3 Sc 0.33751 0.66249 0.23169 1.00000
  Sc4 Sc 0.00000 0.00000 0.77197 1.00000
  Sc5 Sc 0.00000 0.00000 0.22803 1.00000
  Sc6 Sc 0.66249 0.33751 0.23169 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.16832 0.83168 0.50000 1.00000
  Ag3 Ag 0.83168 0.16832 0.50000 1.00000
  Pd1 Pd 0.16903 0.83097 0.00000 1.00000
  Pd2 Pd 0.83097 0.16903 0.00000 1.00000
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