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Pm2Zn5AgRu2

Alexandria ALEX

Alex-ID: agm005134364 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Pm2Zn5AgRu2
Alex-ID
agm005134364
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
369.06
ų
晶胞参数 a
3.5260
Å
晶胞参数 b
10.2308
Å
晶胞参数 c
10.2308
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
Pm2Zn5AgRu2
Pm
4.00 · 20.0%
Zn
10.00 · 50.0%
Ag
2.00 · 10.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1275
eV/atom
形成能
-0.1445
eV/atom
校正后总能量
-77.4811
eV
原始总能量
-77.4811
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0358
eV
费米能级态密度
10.1409
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Pm2Zn4Ru Pm2Zn3Ag4 Zn3Ru Ru

计算时间

2022-07-15 07:09:55.800542

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: agm005134364).

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 agm005134364
data_agm005134364
_cell_length_a     3.52603
_cell_length_b     10.23076
_cell_length_c     10.23076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.06434
_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 0.68129 0.18129 1.00000
  Pm2 Pm 0.00000 0.31871 0.81871 1.00000
  Pm3 Pm 0.00000 0.18129 0.31871 1.00000
  Pm4 Pm 0.00000 0.81871 0.68129 1.00000
  Zn1 Zn 0.50000 0.19769 0.05318 1.00000
  Zn2 Zn 0.50000 0.80231 0.94682 1.00000
  Zn3 Zn 0.50000 0.05318 0.80231 1.00000
  Zn4 Zn 0.50000 0.69769 0.44682 1.00000
  Zn5 Zn 0.50000 0.94682 0.19769 1.00000
  Zn6 Zn 0.50000 0.30231 0.55318 1.00000
  Zn7 Zn 0.50000 0.55318 0.69769 1.00000
  Zn8 Zn 0.50000 0.44682 0.30231 1.00000
  Zn9 Zn 0.50000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.12874 0.62874 1.00000
  Ru2 Ru 0.00000 0.87126 0.37126 1.00000
  Ru3 Ru 0.00000 0.62874 0.87126 1.00000
  Ru4 Ru 0.00000 0.37126 0.12874 1.00000
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