Pr6Ho5Er2

Alexandria ALEX

Alex-ID: agm005668686 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Pr6Ho5Er2

Alex-ID

agm005668686

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

880.81

Å³

晶胞参数 a

3.6307

晶胞参数 b

11.7165

晶胞参数 c

20.7061

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

Pr6Ho5Er2

12.00 · 46.2%

10.00 · 38.5%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.1110

eV/atom

形成能

0.1080

eV/atom

校正后总能量

-118.6353

原始总能量

-118.6352

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

30.6277

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_66_spg55

分解产物

Pr2Ho7 PrHoEr Pr

计算时间

2023-06-20 15:43:39.580285

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: agm005668686).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005668686
data_agm005668686
_cell_length_a     3.63068
_cell_length_b     11.71649
_cell_length_c     20.70608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       880.81180
_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 0.08484 0.36770 1.00000
  Pr2 Pr 0.00000 0.91516 0.63230 1.00000
  Pr3 Pr 0.00000 0.58484 0.13230 1.00000
  Pr4 Pr 0.00000 0.41516 0.86770 1.00000
  Pr5 Pr 0.50000 0.32826 0.13606 1.00000
  Pr6 Pr 0.50000 0.67174 0.86394 1.00000
  Pr7 Pr 0.50000 0.82826 0.36394 1.00000
  Pr8 Pr 0.50000 0.17174 0.63606 1.00000
  Pr9 Pr 0.00000 0.56111 0.41932 1.00000
  Pr10 Pr 0.00000 0.43889 0.58068 1.00000
  Pr11 Pr 0.00000 0.06111 0.08068 1.00000
  Pr12 Pr 0.00000 0.93889 0.91932 1.00000
  Ho1 Ho 0.50000 0.30260 0.44379 1.00000
  Ho2 Ho 0.50000 0.69740 0.55621 1.00000
  Ho3 Ho 0.50000 0.80260 0.05621 1.00000
  Ho4 Ho 0.50000 0.19740 0.94379 1.00000
  Ho5 Ho 0.50000 0.59329 0.27268 1.00000
  Ho6 Ho 0.50000 0.40671 0.72732 1.00000
  Ho7 Ho 0.50000 0.09329 0.22732 1.00000
  Ho8 Ho 0.50000 0.90671 0.77268 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.33542 0.29053 1.00000
  Er2 Er 0.00000 0.66458 0.70947 1.00000
  Er3 Er 0.00000 0.83542 0.20947 1.00000
  Er4 Er 0.00000 0.16458 0.79053 1.00000

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