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PrNdPt

Alexandria ALEX

Alex-ID: agm070107933 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
PrNdPt
Alex-ID
agm070107933
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
336.31
ų
晶胞参数 a
4.9481
Å
晶胞参数 b
7.4278
Å
晶胞参数 c
9.1505
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
PrNdPt
Pr
4.00 · 33.3%
Nd
4.00 · 33.3%
Pt
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0073
eV/atom
形成能
-0.7820
eV/atom
校正后总能量
-71.9611
eV
原始总能量
-71.9611
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0376
eV
费米能级态密度
13.2371
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_13890_spg4

分解产物

Nd5Pt3 Pr7Pt3 Nd7Pt3

计算时间

2024-11-08 18:11:17.517475

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: agm070107933).

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 agm070107933
data_agm070107933
_cell_length_a     4.94808
_cell_length_b     7.42778
_cell_length_c     9.15055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.31271
_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
  Pr1 Pr 0.25000 0.00549 0.16736 1.00000
  Pr2 Pr 0.75000 0.49451 0.66736 1.00000
  Pr3 Pr 0.25000 0.50549 0.33264 1.00000
  Pr4 Pr 0.75000 0.99451 0.83264 1.00000
  Nd1 Nd 0.75000 0.35575 0.08681 1.00000
  Nd2 Nd 0.75000 0.85575 0.41319 1.00000
  Nd3 Nd 0.25000 0.64425 0.91319 1.00000
  Nd4 Nd 0.25000 0.14425 0.58681 1.00000
  Pt1 Pt 0.75000 0.25532 0.41226 1.00000
  Pt2 Pt 0.75000 0.75532 0.08774 1.00000
  Pt3 Pt 0.25000 0.24468 0.91226 1.00000
  Pt4 Pt 0.25000 0.74468 0.58774 1.00000
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