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Pm3Pd2Au9

Alexandria ALEX

Alex-ID: agm005605701 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Pm3Pd2Au9
Alex-ID
agm005605701
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
296.09
ų
晶胞参数 a
4.6128
Å
晶胞参数 b
8.4451
Å
晶胞参数 c
8.4451
Å
α 角
73.15
°
β 角
74.15
°
γ 角
74.15
°

组成

元素组成（原子分数）
组成信息
化学式
Pm3Pd2Au9
Pm
3.00 · 21.4%
Pd
2.00 · 14.3%
Au
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0496
eV/atom
形成能
-0.5797
eV/atom
校正后总能量
-62.2489
eV
原始总能量
-62.2489
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0250
eV
费米能级态密度
5.3658
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_15_spg71

分解产物

Pm(PdAu2)2 Pm2Pd3Au4 PmAu3

计算时间

2023-06-14 09:28:23.911740

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: agm005605701).

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 agm005605701
data_agm005605701
_cell_length_a     4.61278
_cell_length_b     8.44507
_cell_length_c     8.44507
_cell_angle_alpha  73.14820
_cell_angle_beta   74.15091
_cell_angle_gamma  74.15090
_cell_volume       296.08761
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.69767 0.30233 0.30233 1.00000
  Pm3 Pm 0.30233 0.69767 0.69767 1.00000
  Pd1 Pd 0.50000 0.33685 0.66315 1.00000
  Pd2 Pd 0.50000 0.66315 0.33685 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.65949 0.97488 0.70615 1.00000
  Au3 Au 0.34051 0.02512 0.29385 1.00000
  Au4 Au 0.65949 0.70615 0.97488 1.00000
  Au5 Au 0.34051 0.29385 0.02512 1.00000
  Au6 Au 0.87559 0.84879 0.40003 1.00000
  Au7 Au 0.12441 0.15121 0.59997 1.00000
  Au8 Au 0.87559 0.40003 0.84879 1.00000
  Au9 Au 0.12441 0.59997 0.15121 1.00000
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