导航

HEAS Data Platform · 材料科学计算数据库

Pr8Er4Mg

Alexandria ALEX

Alex-ID: agm006089558 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pr8Er4Mg
Alex-ID
agm006089558
元素数
3
位点数
13
空间群
R-3m (#166)
晶系
trigonal
体积
454.62
ų
晶胞参数 a
7.2039
Å
晶胞参数 b
7.2039
Å
晶胞参数 c
10.9371
Å
α 角
90.00
°
β 角
109.23
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr8Er4Mg
Pr
8.00 · 61.5%
Er
4.00 · 30.8%
Mg
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1801
eV/atom
形成能
0.1621
eV/atom
校正后总能量
-56.0107
eV
原始总能量
-56.0107
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0126
eV
费米能级态密度
15.1719
总磁矩
-0.0003
μB

其他信息

原型 ID

AB4C8_115_spg166

分解产物

Pr2Er7 Pr PrMg

计算时间

2023-08-30 14:52:22.317176

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: agm006089558).

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 agm006089558
data_agm006089558
_cell_length_a     7.20388
_cell_length_b     7.20388
_cell_length_c     10.93713
_cell_angle_alpha  89.99989
_cell_angle_beta   109.22833
_cell_angle_gamma  119.99999
_cell_volume       454.62009
_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
  Pr1 Pr 0.55781 0.77890 0.33671 1.00000
  Pr2 Pr 0.44219 0.22110 0.66329 1.00000
  Pr3 Pr 0.50962 0.25481 0.27794 1.00000
  Pr4 Pr 0.97687 0.23168 0.72206 1.00000
  Pr5 Pr 0.49038 0.74519 0.72206 1.00000
  Pr6 Pr 0.97687 0.74519 0.72206 1.00000
  Pr7 Pr 0.02313 0.25481 0.27794 1.00000
  Pr8 Pr 0.02313 0.76832 0.27794 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
获取直接链接