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Pm12DyTm5

Alexandria ALEX

Alex-ID: agm006076216 · 空间群: Cmmm (#65)

基础信息

化学式
Pm12DyTm5
Alex-ID
agm006076216
元素数
3
位点数
18
空间群
Cmmm (#65)
晶系
orthorhombic
体积
595.85
ų
晶胞参数 a
11.2237
Å
晶胞参数 b
10.5820
Å
晶胞参数 c
5.9175
Å
α 角
89.99
°
β 角
89.99
°
γ 角
57.97
°

组成

元素组成(原子分数)
组成信息
化学式
Pm12DyTm5
Pm
12.00 · 66.7%
Dy
1.00 · 5.6%
Tm
5.00 · 27.8%

能量与稳定性

凸包上方能量
0.0673
eV/atom
形成能
0.0634
eV/atom
校正后总能量
-82.8268
eV
原始总能量
-82.8268
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0093
eV
费米能级态密度
35.7594
总磁矩
0.0012
μB

其他信息

原型 ID

AB5C12_31_spg65

分解产物

Pm3Dy5 Pm PmTm2

计算时间

2023-08-11 17:48:30.327925

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: agm006076216).

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 agm006076216
data_agm006076216
_cell_length_a     11.22366
_cell_length_b     10.58195
_cell_length_c     5.91754
_cell_angle_alpha  89.99481
_cell_angle_beta   89.99022
_cell_angle_gamma  57.97286
_cell_volume       595.84562
_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 0.83647 0.00000 0.49782 1.00000
  Pm2 Pm 0.16353 0.00000 0.50218 1.00000
  Pm3 Pm 0.66360 0.00000 0.99780 1.00000
  Pm4 Pm 0.33640 0.00000 0.00220 1.00000
  Pm5 Pm 0.32865 0.66117 0.99792 1.00000
  Pm6 Pm 0.01019 0.66117 0.00208 1.00000
  Pm7 Pm 0.98982 0.33883 0.99792 1.00000
  Pm8 Pm 0.67136 0.33883 0.00208 1.00000
  Pm9 Pm 0.49154 0.33665 0.50201 1.00000
  Pm10 Pm 0.82819 0.66335 0.50201 1.00000
  Pm11 Pm 0.17182 0.33665 0.49799 1.00000
  Pm12 Pm 0.50846 0.66335 0.49799 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.16455 0.67091 0.50000 1.00000
  Tm3 Tm 0.83546 0.32910 0.50000 1.00000
  Tm4 Tm 0.66374 0.67252 0.00000 1.00000
  Tm5 Tm 0.33626 0.32748 0.00000 1.00000
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