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PmScPt

Alexandria ALEX

Alex-ID: agm005643847 · 空间群: P-62m (#189)

基础信息

化学式
PmScPt
Alex-ID
agm005643847
元素数
3
位点数
18
空间群
P-62m (#189)
晶系
hexagonal
体积
426.08
ų
晶胞参数 a
7.2292
Å
晶胞参数 b
8.6221
Å
晶胞参数 c
8.6221
Å
α 角
66.35
°
β 角
65.21
°
γ 角
65.21
°

组成

元素组成(原子分数)
组成信息
化学式
PmScPt
Pm
6.00 · 33.3%
Sc
6.00 · 33.3%
Pt
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0395
eV/atom
形成能
-0.8845
eV/atom
校正后总能量
-118.9425
eV
原始总能量
-118.9425
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
19.5350
总磁矩
-0.0003
μB

其他信息

原型 ID

ABC_7266_spg189

分解产物

PmScPt

计算时间

2023-06-18 09:59:33.015306

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: agm005643847).

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 agm005643847
data_agm005643847
_cell_length_a     7.22917
_cell_length_b     8.62210
_cell_length_c     8.62210
_cell_angle_alpha  66.34642
_cell_angle_beta   65.21442
_cell_angle_gamma  65.21442
_cell_volume       426.07703
_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
  Pm1 Pm 0.16205 0.04544 0.54544 1.00000
  Pm2 Pm 0.75293 0.95456 0.45456 1.00000
  Pm3 Pm 0.34422 0.75008 0.25008 1.00000
  Pm4 Pm 0.34439 0.24992 0.74992 1.00000
  Pm5 Pm 0.75334 0.45452 0.95452 1.00000
  Pm6 Pm 0.16239 0.54548 0.04548 1.00000
  Sc1 Sc 0.00926 0.00000 1.00000 1.00000
  Sc2 Sc 0.00926 0.50000 0.50000 1.00000
  Sc3 Sc 0.75369 0.37188 0.37158 1.00000
  Sc4 Sc 0.49715 0.62812 0.62842 1.00000
  Sc5 Sc 0.49715 0.12842 0.12812 1.00000
  Sc6 Sc 0.75369 0.87158 0.87188 1.00000
  Pt1 Pt 0.75292 0.25003 0.75003 1.00000
  Pt2 Pt 0.75297 0.74998 0.24997 1.00000
  Pt3 Pt 0.08711 0.16650 0.16638 1.00000
  Pt4 Pt 0.41999 0.83350 0.83362 1.00000
  Pt5 Pt 0.41999 0.33362 0.33350 1.00000
  Pt6 Pt 0.08711 0.66638 0.66650 1.00000
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