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PrHo5TmTh2

Alexandria ALEX

Alex-ID: agm005177620 · 空间群: I4/mcm (#140)

基础信息

化学式
PrHo5TmTh2
Alex-ID
agm005177620
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
597.03
ų
晶胞参数 a
8.8937
Å
晶胞参数 b
8.8937
Å
晶胞参数 c
9.8245
Å
α 角
116.91
°
β 角
116.91
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrHo5TmTh2
Pr
2.00 · 11.1%
Ho
10.00 · 55.6%
Tm
2.00 · 11.1%
Th
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.3520
eV/atom
形成能
0.3408
eV/atom
校正后总能量
-87.8507
eV
原始总能量
-87.8507
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
25.7851
总磁矩
-0.0085
μB

其他信息

原型 ID

ABC2D5_275_spg140

分解产物

Pr2Ho7 Ho2Th HoTm5 Pr

计算时间

2023-01-19 13:54:29.717972

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: agm005177620).

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 agm005177620
data_agm005177620
_cell_length_a     8.89375
_cell_length_b     8.89375
_cell_length_c     9.82452
_cell_angle_alpha  116.91257
_cell_angle_beta   116.91257
_cell_angle_gamma  90.00000
_cell_volume       597.03459
_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 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Ho1 Ho 0.92954 0.42954 0.27391 1.00000
  Ho2 Ho 0.65563 0.15563 0.72609 1.00000
  Ho3 Ho 0.07046 0.57046 0.72609 1.00000
  Ho4 Ho 0.15563 0.07046 0.72609 1.00000
  Ho5 Ho 0.57046 0.65563 0.72609 1.00000
  Ho6 Ho 0.84437 0.92954 0.27391 1.00000
  Ho7 Ho 0.42954 0.34437 0.27391 1.00000
  Ho8 Ho 0.34437 0.84437 0.27391 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.11838 0.38162 0.00000 1.00000
  Th2 Th 0.61838 0.11838 0.00000 1.00000
  Th3 Th 0.38162 0.88162 1.00000 1.00000
  Th4 Th 0.88162 0.61838 0.00000 1.00000
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