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PmYPt

Alexandria ALEX

Alex-ID: agm005646291 · 空间群: P2_1/c (#14)

基础信息

化学式
PmYPt
Alex-ID
agm005646291
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
352.60
ų
晶胞参数 a
5.8235
Å
晶胞参数 b
7.0904
Å
晶胞参数 c
8.5459
Å
α 角
92.23
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmYPt
Pm
4.00 · 33.3%
Y
4.00 · 33.3%
Pt
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1443
eV/atom
形成能
-0.7357
eV/atom
校正后总能量
-78.0355
eV
原始总能量
-78.0355
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0492
eV
费米能级态密度
12.1281
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_11133_spg14

分解产物

PmYPt

计算时间

2023-06-18 14:18:37.052596

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: agm005646291).

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 agm005646291
data_agm005646291
_cell_length_a     5.82349
_cell_length_b     7.09041
_cell_length_c     8.54593
_cell_angle_alpha  92.23108
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.60187
_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 0.35173 0.18301 0.87609 1.00000
  Pm2 Pm 0.64827 0.81699 0.12391 1.00000
  Pm3 Pm 0.85173 0.31699 0.62391 1.00000
  Pm4 Pm 0.14827 0.68301 0.37609 1.00000
  Y1 Y 0.86932 0.30726 0.12805 1.00000
  Y2 Y 0.63068 0.80726 0.62805 1.00000
  Y3 Y 0.13068 0.69274 0.87195 1.00000
  Y4 Y 0.36932 0.19274 0.37195 1.00000
  Pt1 Pt 0.34208 0.46130 0.63521 1.00000
  Pt2 Pt 0.65792 0.53870 0.36479 1.00000
  Pt3 Pt 0.15792 0.96130 0.13521 1.00000
  Pt4 Pt 0.84208 0.03870 0.86479 1.00000
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