导航

HEAS Data Platform · 材料科学计算数据库

Pr10YHo4

Alexandria ALEX

Alex-ID: agm005997804 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式
Pr10YHo4
Alex-ID
agm005997804
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
557.87
ų
晶胞参数 a
10.9087
Å
晶胞参数 b
8.9939
Å
晶胞参数 c
8.9939
Å
α 角
68.42
°
β 角
52.67
°
γ 角
52.67
°

组成

元素组成（原子分数）
组成信息
化学式
Pr10YHo4
Pr
10.00 · 66.7%
Y
1.00 · 6.7%
Ho
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.4296
eV/atom
形成能
0.4275
eV/atom
校正后总能量
-66.2037
eV
原始总能量
-66.2037
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
24.9991
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C10_63_spg87

分解产物

Pr2Ho7 PrYHo Pr

计算时间

2023-08-09 00:08:02.052453

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: agm005997804).

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 agm005997804
data_agm005997804
_cell_length_a     10.90868
_cell_length_b     8.99387
_cell_length_c     8.99387
_cell_angle_alpha  68.42108
_cell_angle_beta   52.66669
_cell_angle_gamma  52.66669
_cell_volume       557.86910
_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 0.25000 0.50000 0.50000 1.00000
  Pr2 Pr 0.71352 0.34804 0.89262 1.00000
  Pr3 Pr 0.93843 0.10738 0.34804 1.00000
  Pr4 Pr 0.39385 0.89262 0.65196 1.00000
  Pr5 Pr 0.95419 0.65196 0.10738 1.00000
  Pr6 Pr 0.28648 0.65196 0.10738 1.00000
  Pr7 Pr 0.75000 0.50000 0.50000 1.00000
  Pr8 Pr 0.04581 0.34804 0.89262 1.00000
  Pr9 Pr 0.60615 0.10738 0.34804 1.00000
  Pr10 Pr 0.06157 0.89262 0.65196 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.55455 0.66865 0.22226 1.00000
  Ho2 Ho 0.77680 0.77774 0.66865 1.00000
  Ho3 Ho 0.22320 0.22226 0.33135 1.00000
  Ho4 Ho 0.44545 0.33135 0.77774 1.00000
获取直接链接