导航

HEAS Data Platform · 材料科学计算数据库

Pm5Ga2Ru

Alexandria ALEX

Alex-ID: agm005999741 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Pm5Ga2Ru
Alex-ID
agm005999741
元素数
3
位点数
16
空间群
Pbam (#55)
晶系
orthorhombic
体积
436.32
ų
晶胞参数 a
4.6525
Å
晶胞参数 b
7.7688
Å
晶胞参数 c
12.0716
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
Pm5Ga2Ru
Pm
10.00 · 62.5%
Ga
4.00 · 25.0%
Ru
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0108
eV/atom
形成能
-0.4054
eV/atom
校正后总能量
-84.6611
eV
原始总能量
-84.6611
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
12.7790
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_138_spg55

分解产物

Pm5Ru2 PmGa Pm5Ga3

计算时间

2023-08-25 04:24:20

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: agm005999741).

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 agm005999741
data_agm005999741
_cell_length_a     4.65246
_cell_length_b     7.76876
_cell_length_c     12.07164
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.31537
_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 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.85328 0.20670 1.00000
  Pm4 Pm 0.00000 0.14672 0.79330 1.00000
  Pm5 Pm 0.00000 0.64672 0.70670 1.00000
  Pm6 Pm 0.00000 0.35328 0.29330 1.00000
  Pm7 Pm 0.50000 0.68573 0.42384 1.00000
  Pm8 Pm 0.50000 0.31427 0.57616 1.00000
  Pm9 Pm 0.50000 0.81427 0.92384 1.00000
  Pm10 Pm 0.50000 0.18573 0.07616 1.00000
  Ga1 Ga 0.50000 0.56948 0.16692 1.00000
  Ga2 Ga 0.50000 0.43052 0.83308 1.00000
  Ga3 Ga 0.50000 0.93052 0.66692 1.00000
  Ga4 Ga 0.50000 0.06948 0.33308 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
获取直接链接