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Sc2MnPdPt5

Alexandria ALEX

Alex-ID: agm005175963 · 空间群: I4/mcm (#140)

基础信息

化学式
Sc2MnPdPt5
Alex-ID
agm005175963
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
324.75
ų
晶胞参数 a
7.7759
Å
晶胞参数 b
7.7759
Å
晶胞参数 c
7.6863
Å
α 角
120.39
°
β 角
120.39
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2MnPdPt5
Sc
4.00 · 22.2%
Mn
2.00 · 11.1%
Pd
2.00 · 11.1%
Pt
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.6469
eV/atom
形成能
-0.2568
eV/atom
校正后总能量
-119.5535
eV
原始总能量
-119.5535
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
9.5206
总磁矩
8.6777
μB

其他信息

原型 ID

ABC2D5_275_spg140

分解产物

Sc2MnPt5 Mn5PdPt4 ScPt3 ScPdPt2

计算时间

2023-01-19 13:54:08.174318

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: agm005175963).

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 agm005175963
data_agm005175963
_cell_length_a     7.77593
_cell_length_b     7.77593
_cell_length_c     7.68628
_cell_angle_alpha  120.38657
_cell_angle_beta   120.38657
_cell_angle_gamma  90.00000
_cell_volume       324.75055
_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 0.11898 0.38102 0.00000 1.00000
  Sc2 Sc 0.61898 0.11898 1.00000 1.00000
  Sc3 Sc 0.38102 0.88102 0.00000 1.00000
  Sc4 Sc 0.88102 0.61898 0.00000 1.00000
  Mn1 Mn 0.25000 0.25000 0.50000 1.00000
  Mn2 Mn 0.75000 0.75000 0.50000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.93003 0.43003 0.26481 1.00000
  Pt2 Pt 0.66522 0.16522 0.73519 1.00000
  Pt3 Pt 0.06997 0.56997 0.73519 1.00000
  Pt4 Pt 0.16522 0.06997 0.73519 1.00000
  Pt5 Pt 0.56997 0.66522 0.73519 1.00000
  Pt6 Pt 0.83478 0.93003 0.26481 1.00000
  Pt7 Pt 0.43003 0.33478 0.26481 1.00000
  Pt8 Pt 0.33478 0.83478 0.26481 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.00000 0.00000 0.00000 1.00000
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