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Pm3Ga5Ag6

Alexandria ALEX

Alex-ID: agm017342535 · 空间群: Immm (#71)

基础信息

化学式
Pm3Ga5Ag6
Alex-ID
agm017342535
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
285.60
ų
晶胞参数 a
8.5086
Å
晶胞参数 b
8.5086
Å
晶胞参数 c
8.9365
Å
α 角
58.28
°
β 角
121.72
°
γ 角
148.18
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Ga5Ag6
Pm
3.00 · 21.4%
Ga
5.00 · 35.7%
Ag
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0122
eV/atom
形成能
-0.3913
eV/atom
校正后总能量
-51.9842
eV
原始总能量
-51.9842
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0577
eV
费米能级态密度
7.3995
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C6_4_spg71

分解产物

PmGaAg PmGa2 Ag

计算时间

2025-03-04 21:56:00

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: agm017342535).

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 agm017342535
data_agm017342535
_cell_length_a     8.50861
_cell_length_b     8.50861
_cell_length_c     8.93649
_cell_angle_alpha  58.27850
_cell_angle_beta   121.72150
_cell_angle_gamma  148.18260
_cell_volume       285.59912
_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 0.29131 0.70869 0.29110 1.00000
  Pm3 Pm 0.70869 0.29131 0.70890 1.00000
  Ga1 Ga 0.34503 0.65497 0.98440 1.00000
  Ga2 Ga 0.65497 0.34503 0.01560 1.00000
  Ga3 Ga 0.34530 0.65470 0.70603 1.00000
  Ga4 Ga 0.65470 0.34530 0.29397 1.00000
  Ga5 Ga 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50004 0.49996 0.32302 1.00000
  Ag2 Ag 0.49996 0.50004 0.67698 1.00000
  Ag3 Ag 0.14191 0.85809 0.85614 1.00000
  Ag4 Ag 0.85809 0.14191 0.14386 1.00000
  Ag5 Ag 0.14227 0.85773 0.42788 1.00000
  Ag6 Ag 0.85773 0.14227 0.57212 1.00000
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