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PrHo7Sc4

Alexandria ALEX

Alex-ID: agm003668036 · 空间群: C2/m (#12)

基础信息

化学式
PrHo7Sc4
Alex-ID
agm003668036
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
358.28
ų
晶胞参数 a
5.7328
Å
晶胞参数 b
9.1040
Å
晶胞参数 c
8.2122
Å
α 角
65.55
°
β 角
69.57
°
γ 角
71.65
°

组成

元素组成(原子分数)
组成信息
化学式
PrHo7Sc4
Pr
1.00 · 8.3%
Ho
7.00 · 58.3%
Sc
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2461
eV/atom
形成能
0.2446
eV/atom
校正后总能量
-59.2248
eV
原始总能量
-59.2248
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
21.1055
总磁矩
0.3372
μB

其他信息

原型 ID

AB4C7_86_spg12

分解产物

Pr2Ho7 PrHo8 Sc

计算时间

2022-04-20 14:36:25.565637

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: agm003668036).

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 agm003668036
data_agm003668036
_cell_length_a     5.73280
_cell_length_b     9.10402
_cell_length_c     8.21225
_cell_angle_alpha  65.55381
_cell_angle_beta   69.57142
_cell_angle_gamma  71.64825
_cell_volume       358.27676
_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 0.00000 0.00000 1.00000
  Ho1 Ho 0.78740 0.88292 0.54228 1.00000
  Ho2 Ho 0.21260 0.11708 0.45772 1.00000
  Ho3 Ho 0.08997 0.54782 0.27225 1.00000
  Ho4 Ho 0.91003 0.45218 0.72775 1.00000
  Ho5 Ho 0.23744 0.72747 0.79765 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.76256 0.27253 0.20235 1.00000
  Sc1 Sc 0.55711 0.30016 0.58561 1.00000
  Sc2 Sc 0.44289 0.69984 0.41439 1.00000
  Sc3 Sc 0.66607 0.64551 0.02236 1.00000
  Sc4 Sc 0.33393 0.35449 0.97764 1.00000
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