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Pm6Ho12Tm

Alexandria ALEX

Alex-ID: agm006115944 · 空间群: R-3m (#166)

基础信息

化学式
Pm6Ho12Tm
Alex-ID
agm006115944
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
667.49
ų
晶胞参数 a
9.3511
Å
晶胞参数 b
9.3511
Å
晶胞参数 c
9.3511
Å
α 角
107.70
°
β 角
107.70
°
γ 角
107.70
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6Ho12Tm
Pm
6.00 · 31.6%
Ho
12.00 · 63.2%
Tm
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.4687
eV/atom
形成能
0.4632
eV/atom
校正后总能量
-79.1175
eV
原始总能量
-79.1175
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
30.8557
总磁矩
0.0007
μB

其他信息

原型 ID

AB6C12_23_spg166

分解产物

HoTm5 Pm3Ho5 Pm2Ho7

计算时间

2023-08-26 06:33:58.569802

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: agm006115944).

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 agm006115944
data_agm006115944
_cell_length_a     9.35107
_cell_length_b     9.35107
_cell_length_c     9.35107
_cell_angle_alpha  107.70285
_cell_angle_beta   107.70285
_cell_angle_gamma  107.70285
_cell_volume       667.48654
_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
  Pm1 Pm 0.67569 0.29075 0.67569 1.00000
  Pm2 Pm 0.67569 0.67569 0.29075 1.00000
  Pm3 Pm 0.29075 0.67569 0.67569 1.00000
  Pm4 Pm 0.32431 0.32431 0.70925 1.00000
  Pm5 Pm 0.32431 0.70925 0.32431 1.00000
  Pm6 Pm 0.70925 0.32431 0.32431 1.00000
  Ho1 Ho 0.88904 0.11096 0.50000 1.00000
  Ho2 Ho 0.31671 0.08271 0.31671 1.00000
  Ho3 Ho 0.31671 0.31671 0.08271 1.00000
  Ho4 Ho 0.91729 0.68329 0.68329 1.00000
  Ho5 Ho 0.68329 0.68329 0.91729 1.00000
  Ho6 Ho 0.68329 0.91729 0.68329 1.00000
  Ho7 Ho 0.50000 0.88904 0.11096 1.00000
  Ho8 Ho 0.11096 0.50000 0.88904 1.00000
  Ho9 Ho 0.11096 0.88904 0.50000 1.00000
  Ho10 Ho 0.50000 0.11096 0.88904 1.00000
  Ho11 Ho 0.88904 0.50000 0.11096 1.00000
  Ho12 Ho 0.08271 0.31671 0.31671 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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