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Pr6Ho2Er5

Alexandria ALEX

Alex-ID: agm005668706 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Pr6Ho2Er5
Alex-ID
agm005668706
元素数
3
位点数
26
空间群
Pbam (#55)
晶系
orthorhombic
体积
878.11
ų
晶胞参数 a
3.6296
Å
晶胞参数 b
11.7173
Å
晶胞参数 c
20.6474
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr6Ho2Er5
Pr
12.00 · 46.2%
Ho
4.00 · 15.4%
Er
10.00 · 38.5%

能量与稳定性

凸包上方能量
0.1122
eV/atom
形成能
0.1088
eV/atom
校正后总能量
-118.5219
eV
原始总能量
-118.5219
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
31.0430
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B5C6_66_spg55

分解产物

HoEr5 PrHoEr Pr

计算时间

2023-06-20 15:52:55.969025

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: agm005668706).

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 agm005668706
data_agm005668706
_cell_length_a     3.62961
_cell_length_b     11.71726
_cell_length_c     20.64741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       878.11453
_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 0.00000 0.08432 0.36732 1.00000
  Pr2 Pr 0.00000 0.91568 0.63268 1.00000
  Pr3 Pr 0.00000 0.58432 0.13268 1.00000
  Pr4 Pr 0.00000 0.41568 0.86732 1.00000
  Pr5 Pr 0.50000 0.32772 0.13467 1.00000
  Pr6 Pr 0.50000 0.67228 0.86533 1.00000
  Pr7 Pr 0.50000 0.82772 0.36533 1.00000
  Pr8 Pr 0.50000 0.17228 0.63467 1.00000
  Pr9 Pr 0.00000 0.56017 0.41967 1.00000
  Pr10 Pr 0.00000 0.43983 0.58033 1.00000
  Pr11 Pr 0.00000 0.06017 0.08033 1.00000
  Pr12 Pr 0.00000 0.93983 0.91967 1.00000
  Ho1 Ho 0.00000 0.33568 0.28996 1.00000
  Ho2 Ho 0.00000 0.66432 0.71004 1.00000
  Ho3 Ho 0.00000 0.83568 0.21004 1.00000
  Ho4 Ho 0.00000 0.16432 0.78996 1.00000
  Er1 Er 0.50000 0.30192 0.44378 1.00000
  Er2 Er 0.50000 0.69808 0.55622 1.00000
  Er3 Er 0.50000 0.80192 0.05622 1.00000
  Er4 Er 0.50000 0.19808 0.94378 1.00000
  Er5 Er 0.50000 0.59401 0.27317 1.00000
  Er6 Er 0.50000 0.40599 0.72683 1.00000
  Er7 Er 0.50000 0.09401 0.22683 1.00000
  Er8 Er 0.50000 0.90599 0.77317 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
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