导航

HEAS Data Platform · 材料科学计算数据库

PmErPt

Alexandria ALEX

Alex-ID: agm070170071 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
PmErPt
Alex-ID
agm070170071
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
307.27
ų
晶胞参数 a
4.7989
Å
晶胞参数 b
7.2253
Å
晶胞参数 c
8.8616
Å
α 角
90.00
°
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
PmErPt
Pm
4.00 · 33.3%
Er
4.00 · 33.3%
Pt
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9132
eV/atom
校正后总能量
-72.5643
eV
原始总能量
-72.5643
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0311
eV
费米能级态密度
12.0745
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_6_spg62

分解产物

PmErPt

计算时间

2024-08-04 15:18:54.816678

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: agm070170071).

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 agm070170071
data_agm070170071
_cell_length_a     4.79891
_cell_length_b     7.22532
_cell_length_c     8.86163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.26539
_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 0.75000 0.49000 0.67215 1.00000
  Pm2 Pm 0.25000 0.01000 0.17215 1.00000
  Pm3 Pm 0.75000 0.99000 0.82785 1.00000
  Pm4 Pm 0.25000 0.51000 0.32785 1.00000
  Er1 Er 0.25000 0.14261 0.57960 1.00000
  Er2 Er 0.75000 0.35739 0.07960 1.00000
  Er3 Er 0.25000 0.64261 0.92040 1.00000
  Er4 Er 0.75000 0.85739 0.42040 1.00000
  Pt1 Pt 0.25000 0.75028 0.59079 1.00000
  Pt2 Pt 0.75000 0.74972 0.09079 1.00000
  Pt3 Pt 0.25000 0.25028 0.90921 1.00000
  Pt4 Pt 0.75000 0.24972 0.40921 1.00000
获取直接链接