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PmCr2Ru3

Alexandria ALEX

Alex-ID: agm071694293 · 空间群: P6/mmm (#191)

基础信息

化学式
PmCr2Ru3
Alex-ID
agm071694293
元素数
3
位点数
6
空间群
P6/mmm (#191)
晶系
hexagonal
体积
100.18
ų
晶胞参数 a
5.5187
Å
晶胞参数 b
5.5187
Å
晶胞参数 c
3.7983
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmCr2Ru3
Pm
1.00 · 16.7%
Cr
2.00 · 33.3%
Ru
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.1664
eV/atom
形成能
0.0696
eV/atom
校正后总能量
-51.4075
eV
原始总能量
-51.4075
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
7.1028
总磁矩
1.6457
μB

其他信息

原型 ID

AB2C3_130_spg191

分解产物

Ru Cr PmRu2

计算时间

2024-09-13 13:14:49.047654

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: agm071694293).

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 agm071694293
data_agm071694293
_cell_length_a     5.51867
_cell_length_b     5.51867
_cell_length_c     3.79830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       100.18173
_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
  Cr1 Cr 0.66667 0.33333 0.00000 1.00000
  Cr2 Cr 0.33333 0.66667 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
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