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Pr3Mg7Pd4

Alexandria ALEX

Alex-ID: agm005704446 · 空间群: C2/m (#12)

基础信息

化学式
Pr3Mg7Pd4
Alex-ID
agm005704446
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
314.77
ų
晶胞参数 a
4.4793
Å
晶胞参数 b
8.4193
Å
晶胞参数 c
9.2205
Å
α 角
72.60
°
β 角
75.94
°
γ 角
74.57
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3Mg7Pd4
Pr
3.00 · 21.4%
Mg
7.00 · 50.0%
Pd
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0338
eV/atom
形成能
-0.5182
eV/atom
校正后总能量
-53.5399
eV
原始总能量
-53.5399
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.3400
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_34_spg12

分解产物

PrMg2Pd MgPd

计算时间

2023-06-29 16:56:30.060224

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: agm005704446).

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 agm005704446
data_agm005704446
_cell_length_a     4.47929
_cell_length_b     8.41929
_cell_length_c     9.22049
_cell_angle_alpha  72.59817
_cell_angle_beta   75.94232
_cell_angle_gamma  74.57279
_cell_volume       314.77260
_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 0.30473 0.17992 0.21062 1.00000
  Pr2 Pr 0.69527 0.82008 0.78938 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.32021 0.84509 0.51449 1.00000
  Mg2 Mg 0.48652 0.22834 0.79861 1.00000
  Mg3 Mg 0.83393 0.40349 0.92865 1.00000
  Mg4 Mg 0.67979 0.15491 0.48551 1.00000
  Mg5 Mg 0.16607 0.59651 0.07135 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.51348 0.77166 0.20139 1.00000
  Pd1 Pd 0.66497 0.43528 0.23479 1.00000
  Pd2 Pd 0.33503 0.56472 0.76521 1.00000
  Pd3 Pd 0.89234 0.89129 0.32402 1.00000
  Pd4 Pd 0.10766 0.10871 0.67598 1.00000
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