Pr6YHo3

Alexandria ALEX

Alex-ID: agm005966494 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Pr6YHo3

Alex-ID

agm005966494

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

712.58

Å³

晶胞参数 a

5.5649

晶胞参数 b

10.3628

晶胞参数 c

12.7747

α 角

90.00

β 角

104.70

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr6YHo3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.2207

eV/atom

形成能

0.2180

eV/atom

校正后总能量

-93.4453

原始总能量

-93.4453

电子结构

间接带隙

0.0000

直接带隙

0.0127

费米能级态密度

29.8633

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_650_spg14

分解产物

Pr2Ho7 PrYHo Pr

计算时间

2023-09-23 15:51:52

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: agm005966494).

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 agm005966494
data_agm005966494
_cell_length_a     5.56491
_cell_length_b     10.36283
_cell_length_c     12.77466
_cell_angle_alpha  90.00000
_cell_angle_beta   104.70054
_cell_angle_gamma  90.00000
_cell_volume       712.57720
_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 0.43219 0.82829 0.85450 1.00000
  Pr2 Pr 0.49853 0.81579 0.50594 1.00000
  Pr3 Pr 0.33268 0.49433 0.22988 1.00000
  Pr4 Pr 0.66732 0.50567 0.77012 1.00000
  Pr5 Pr 0.50147 0.18421 0.49406 1.00000
  Pr6 Pr 0.56781 0.17171 0.14550 1.00000
  Pr7 Pr 0.93219 0.67171 0.35450 1.00000
  Pr8 Pr 0.99853 0.68421 0.00594 1.00000
  Pr9 Pr 0.83268 0.00567 0.72988 1.00000
  Pr10 Pr 0.16732 0.99433 0.27012 1.00000
  Pr11 Pr 0.00147 0.31579 0.99406 1.00000
  Pr12 Pr 0.06781 0.32829 0.64550 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.44204 0.16812 0.86612 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.55796 0.83188 0.13388 1.00000
  Ho4 Ho 0.94204 0.33188 0.36612 1.00000
  Ho5 Ho 0.00000 0.00000 0.50000 1.00000
  Ho6 Ho 0.05796 0.66812 0.63388 1.00000

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