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Pr3(Ho2Tm)4

Alexandria ALEX

Alex-ID: agm003385652 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr3(Ho2Tm)4
Alex-ID
agm003385652
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
497.24
ų
晶胞参数 a
6.7113
Å
晶胞参数 b
9.2609
Å
晶胞参数 c
9.2609
Å
α 角
87.49
°
β 角
111.28
°
γ 角
111.28
°

组成

元素组成（原子分数）
组成信息
化学式
Pr3(Ho2Tm)4
Pr
3.00 · 20.0%
Ho
8.00 · 53.3%
Tm
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.4086
eV/atom
形成能
0.4040
eV/atom
校正后总能量
-62.8065
eV
原始总能量
-62.8065
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
28.6224
总磁矩
0.0002
μB

其他信息

原型 ID

A3B4C8_67_spg12

分解产物

Pr2Ho7 HoTm5 Pr

计算时间

2022-03-13 10:53:52.990290

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: agm003385652).

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 agm003385652
data_agm003385652
_cell_length_a     6.71132
_cell_length_b     9.26088
_cell_length_c     9.26088
_cell_angle_alpha  87.49127
_cell_angle_beta   111.27506
_cell_angle_gamma  111.27506
_cell_volume       497.24250
_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 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.54630 0.26915 0.26915 1.00000
  Ho2 Ho 0.00000 0.64061 0.35939 1.00000
  Ho3 Ho 0.01140 0.25618 0.25618 1.00000
  Ho4 Ho 0.50000 0.74909 0.25091 1.00000
  Ho5 Ho 0.50000 0.25091 0.74909 1.00000
  Ho6 Ho 0.98860 0.74382 0.74382 1.00000
  Ho7 Ho 0.00000 0.35939 0.64061 1.00000
  Ho8 Ho 0.45370 0.73085 0.73085 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.50000 1.00000
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