导航

HEAS Data Platform · 材料科学计算数据库

Pm6Pr2DyMg

Alexandria ALEX

Alex-ID: agm004980997 · 空间群: C2/c (#15)

基础信息

化学式
Pm6Pr2DyMg
Alex-ID
agm004980997
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
672.90
ų
晶胞参数 a
9.5412
Å
晶胞参数 b
8.9399
Å
晶胞参数 c
8.9399
Å
α 角
117.34
°
β 角
93.42
°
γ 角
93.42
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6Pr2DyMg
Pm
12.00 · 60.0%
Pr
4.00 · 20.0%
Dy
2.00 · 10.0%
Mg
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1355
eV/atom
形成能
0.1098
eV/atom
校正后总能量
-86.3438
eV
原始总能量
-86.3438
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0140
eV
费米能级态密度
24.8387
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_695_spg15

分解产物

Pm2Pr Pm3PrDy4 PmPrMg2 Pm

计算时间

2022-07-27 01:23:29.949589

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: agm004980997).

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 agm004980997
data_agm004980997
_cell_length_a     9.54117
_cell_length_b     8.93991
_cell_length_c     8.93991
_cell_angle_alpha  117.33993
_cell_angle_beta   93.42069
_cell_angle_gamma  93.42069
_cell_volume       672.89635
_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 0.05259 0.13028 0.76636 1.00000
  Pm2 Pm 0.44741 0.23364 0.86972 1.00000
  Pm3 Pm 0.94741 0.86972 0.23364 1.00000
  Pm4 Pm 0.55259 0.76636 0.13028 1.00000
  Pm5 Pm 0.30233 0.99818 0.42792 1.00000
  Pm6 Pm 0.19767 0.57208 0.00182 1.00000
  Pm7 Pm 0.69767 0.00182 0.57208 1.00000
  Pm8 Pm 0.80233 0.42792 0.99818 1.00000
  Pm9 Pm 0.11093 0.71312 0.49776 1.00000
  Pm10 Pm 0.38907 0.50224 0.28688 1.00000
  Pm11 Pm 0.88907 0.28688 0.50224 1.00000
  Pm12 Pm 0.61093 0.49776 0.71312 1.00000
  Pr1 Pr 0.45277 0.79224 0.69115 1.00000
  Pr2 Pr 0.04723 0.30885 0.20776 1.00000
  Pr3 Pr 0.54723 0.20776 0.30885 1.00000
  Pr4 Pr 0.95277 0.69115 0.79224 1.00000
  Dy1 Dy 0.25000 0.98013 0.01987 1.00000
  Dy2 Dy 0.75000 0.01987 0.98013 1.00000
  Mg1 Mg 0.25000 0.41148 0.58852 1.00000
  Mg2 Mg 0.75000 0.58852 0.41148 1.00000
获取直接链接