PrHoFe6(BO3)8

Alexandria ALEX

Alex-ID: agm010840751 · 空间群: P2 (#3)

Alexandria Database API

基础信息

化学式

PrHoFe6(BO3)8

Alex-ID

agm010840751

元素数

位点数

空间群

P2 (#3)

晶系

monoclinic

体积

401.61

Å³

晶胞参数 a

6.0681

晶胞参数 b

9.5721

晶胞参数 c

7.5017

α 角

90.00

β 角

112.82

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

PrHoFe6(BO3)8

1.00 · 2.5%

6.00 · 15.0%

8.00 · 20.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.1446

eV/atom

形成能

-2.5048

eV/atom

校正后总能量

-332.7472

原始总能量

-299.4942

电子结构

间接带隙

2.2142

直接带隙

2.2730

费米能级态密度

0.0000

总磁矩

15.9136

μB

其他信息

原型 ID

ABC6D8E24_3_spg3

分解产物

PrHoFe6(BO3)8

计算时间

2024-12-18 11:13:49

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: agm010840751).

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 agm010840751
data_agm010840751
_cell_length_a     6.06807
_cell_length_b     9.57206
_cell_length_c     7.50171
_cell_angle_alpha  90.00000
_cell_angle_beta   112.82455
_cell_angle_gamma  90.00000
_cell_volume       401.61041
_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 0.50000 0.00405 0.00000 1.00000
  Ho1 Ho 0.50000 0.49551 0.50000 1.00000
  Fe1 Fe 0.94287 0.22539 0.77797 1.00000
  Fe2 Fe 0.95109 0.72192 0.27604 1.00000
  Fe3 Fe 0.04891 0.72192 0.72396 1.00000
  Fe4 Fe 0.05713 0.22539 0.22203 1.00000
  Fe5 Fe 0.50000 0.05124 0.50000 1.00000
  Fe6 Fe 0.50000 0.55465 0.00000 1.00000
  B1 B 0.55472 0.77109 0.72417 1.00000
  B2 B 0.55681 0.28345 0.22102 1.00000
  B3 B 0.44528 0.77109 0.27583 1.00000
  B4 B 0.44319 0.28345 0.77898 1.00000
  B5 B 0.00000 0.44112 0.50000 1.00000
  B6 B 0.00000 0.94893 0.00000 1.00000
  B7 B 0.00000 0.00439 0.50000 1.00000
  B8 B 0.00000 0.49688 0.00000 1.00000
  O1 O 0.14444 0.07619 0.42609 1.00000
  O2 O 0.14638 0.57000 0.92959 1.00000
  O3 O 0.85556 0.07619 0.57391 1.00000
  O4 O 0.85362 0.57000 0.07041 1.00000
  O5 O 0.00000 0.85899 0.50000 1.00000
  O6 O 0.00000 0.35242 0.00000 1.00000
  O7 O 0.53369 0.91392 0.70621 1.00000
  O8 O 0.52781 0.42624 0.21172 1.00000
  O9 O 0.29624 0.68975 0.33215 1.00000
  O10 O 0.27969 0.20927 0.82642 1.00000
  O11 O 0.13792 0.37663 0.41379 1.00000
  O12 O 0.11950 0.88234 0.90280 1.00000
  O13 O 0.70376 0.68975 0.66785 1.00000
  O14 O 0.72031 0.20927 0.17358 1.00000
  O15 O 0.86208 0.37663 0.58621 1.00000
  O16 O 0.88050 0.88234 0.09720 1.00000
  O17 O 0.46631 0.91392 0.29379 1.00000
  O18 O 0.47219 0.42624 0.78828 1.00000
  O19 O 0.40663 0.20374 0.28351 1.00000
  O20 O 0.41324 0.70550 0.80619 1.00000
  O21 O 0.59337 0.20374 0.71649 1.00000
  O22 O 0.58676 0.70550 0.19381 1.00000
  O23 O 0.00000 0.58648 0.50000 1.00000
  O24 O 0.00000 0.09430 0.00000 1.00000

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