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Pm2Ho5Tm4

Alexandria ALEX

Alex-ID: agm005651267 · 空间群: C2/m (#12)

基础信息

化学式
Pm2Ho5Tm4
Alex-ID
agm005651267
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
351.98
ų
晶胞参数 a
6.5945
Å
晶胞参数 b
6.5945
Å
晶胞参数 c
9.2101
Å
α 角
75.36
°
β 角
75.36
°
γ 角
67.27
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Ho5Tm4
Pm
2.00 · 18.2%
Ho
5.00 · 45.5%
Tm
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1585
eV/atom
形成能
0.1513
eV/atom
校正后总能量
-48.6155
eV
原始总能量
-48.6155
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
17.6050
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_759_spg12

分解产物

HoTm5 Pm3Ho5 Pm2Ho7

计算时间

2023-06-22 09:09:13.636973

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: agm005651267).

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 agm005651267
data_agm005651267
_cell_length_a     6.59454
_cell_length_b     6.59454
_cell_length_c     9.21014
_cell_angle_alpha  75.35933
_cell_angle_beta   75.35933
_cell_angle_gamma  67.26635
_cell_volume       351.97996
_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 0.14709 0.14709 0.87668 1.00000
  Pm2 Pm 0.85291 0.85291 0.12332 1.00000
  Ho1 Ho 0.65182 0.21328 0.77962 1.00000
  Ho2 Ho 0.34818 0.78672 0.22038 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.21328 0.65182 0.77962 1.00000
  Ho5 Ho 0.78672 0.34818 0.22038 1.00000
  Tm1 Tm 0.32568 0.32568 0.49776 1.00000
  Tm2 Tm 0.67432 0.67432 0.50224 1.00000
  Tm3 Tm 0.67046 0.67046 0.87486 1.00000
  Tm4 Tm 0.32954 0.32954 0.12514 1.00000
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