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Pm3Ga7Pd4

Alexandria ALEX

Alex-ID: agm005700541 · 空间群: C2/m (#12)

基础信息

化学式
Pm3Ga7Pd4
Alex-ID
agm005700541
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
268.94
ų
晶胞参数 a
4.4060
Å
晶胞参数 b
8.2716
Å
晶胞参数 c
8.3993
Å
α 角
67.96
°
β 角
74.79
°
γ 角
74.55
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Ga7Pd4
Pm
3.00 · 21.4%
Ga
7.00 · 50.0%
Pd
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0288
eV/atom
形成能
-0.7568
eV/atom
校正后总能量
-66.8230
eV
原始总能量
-66.8230
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0494
eV
费米能级态密度
7.4408
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

PmGaPd Pm2Ga5Pd3 PmGa2

计算时间

2023-06-29 16:16:35.549430

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: agm005700541).

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 agm005700541
data_agm005700541
_cell_length_a     4.40597
_cell_length_b     8.27164
_cell_length_c     8.39931
_cell_angle_alpha  67.95887
_cell_angle_beta   74.79451
_cell_angle_gamma  74.55401
_cell_volume       268.93732
_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 0.31061 0.18587 0.19290 1.00000
  Pm2 Pm 0.68939 0.81413 0.80710 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.32340 0.81838 0.53482 1.00000
  Ga2 Ga 0.50196 0.20978 0.78631 1.00000
  Ga3 Ga 0.84801 0.37713 0.92684 1.00000
  Ga4 Ga 0.67660 0.18162 0.46518 1.00000
  Ga5 Ga 0.15199 0.62287 0.07316 1.00000
  Ga6 Ga 0.00000 0.00000 0.00000 1.00000
  Ga7 Ga 0.49804 0.79022 0.21369 1.00000
  Pd1 Pd 0.65765 0.47517 0.20953 1.00000
  Pd2 Pd 0.34235 0.52483 0.79047 1.00000
  Pd3 Pd 0.87338 0.89723 0.35602 1.00000
  Pd4 Pd 0.12662 0.10277 0.64398 1.00000
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