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Pm6Mg23Ru

Alexandria ALEX

Alex-ID: agm024952661 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Pm6Mg23Ru
Alex-ID
agm024952661
元素数
3
位点数
30
空间群
Fm-3m (#225)
晶系
cubic
体积
755.41
ų
晶胞参数 a
10.2227
Å
晶胞参数 b
10.2227
Å
晶胞参数 c
10.2227
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm6Mg23Ru
Pm
6.00 · 20.0%
Mg
23.00 · 76.7%
Ru
1.00 · 3.3%

能量与稳定性

凸包上方能量
0.0032
eV/atom
形成能
-0.1089
eV/atom
校正后总能量
-77.7215
eV
原始总能量
-77.7215
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
25.2748
总磁矩
-0.0001
μB

其他信息

原型 ID

AB6C23_1_spg139

分解产物

Mg44Ru7 PmMg3 Mg3Ru2

计算时间

2025-01-02 16:26:02

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: agm024952661).

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 agm024952661
data_agm024952661
_cell_length_a     10.22272
_cell_length_b     10.22272
_cell_length_c     10.22272
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       755.41374
_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 0.80431 0.19569 0.19569 1.00000
  Pm2 Pm 0.19569 0.80431 0.80431 1.00000
  Pm3 Pm 0.80431 0.19569 0.80431 1.00000
  Pm4 Pm 0.19569 0.80431 0.19569 1.00000
  Pm5 Pm 0.19569 0.19569 0.80431 1.00000
  Pm6 Pm 0.80431 0.80431 0.19569 1.00000
  Mg1 Mg 0.62057 0.13828 0.62057 1.00000
  Mg2 Mg 0.37943 0.86172 0.37943 1.00000
  Mg3 Mg 0.13828 0.62057 0.62057 1.00000
  Mg4 Mg 0.62057 0.62057 0.62057 1.00000
  Mg5 Mg 0.86172 0.37943 0.37943 1.00000
  Mg6 Mg 0.37943 0.37943 0.37943 1.00000
  Mg7 Mg 0.62057 0.62057 0.13828 1.00000
  Mg8 Mg 0.37943 0.37943 0.86172 1.00000
  Mg9 Mg 0.50000 0.00000 0.00000 1.00000
  Mg10 Mg 0.00000 0.50000 0.50000 1.00000
  Mg11 Mg 0.50000 0.00000 0.50000 1.00000
  Mg12 Mg 0.00000 0.50000 0.00000 1.00000
  Mg13 Mg 0.00000 0.00000 0.50000 1.00000
  Mg14 Mg 0.50000 0.50000 0.00000 1.00000
  Mg15 Mg 0.82938 0.51187 0.82938 1.00000
  Mg16 Mg 0.17062 0.48813 0.17062 1.00000
  Mg17 Mg 0.51187 0.82938 0.82938 1.00000
  Mg18 Mg 0.82938 0.82938 0.82938 1.00000
  Mg19 Mg 0.48813 0.17062 0.17062 1.00000
  Mg20 Mg 0.17062 0.17062 0.17062 1.00000
  Mg21 Mg 0.82938 0.82938 0.51187 1.00000
  Mg22 Mg 0.17062 0.17062 0.48813 1.00000
  Mg23 Mg 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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