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Pm5Dy5Tm2

Alexandria ALEX

Alex-ID: agm005650073 · 空间群: C2/m (#12)

基础信息

化学式
Pm5Dy5Tm2
Alex-ID
agm005650073
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
388.36
ų
晶胞参数 a
5.0527
Å
晶胞参数 b
7.9952
Å
晶胞参数 c
10.7424
Å
α 角
72.74
°
β 角
76.40
°
γ 角
71.58
°

组成

元素组成(原子分数)
组成信息
化学式
Pm5Dy5Tm2
Pm
5.00 · 41.7%
Dy
5.00 · 41.7%
Tm
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0244
eV/atom
形成能
0.0184
eV/atom
校正后总能量
-55.4935
eV
原始总能量
-55.4935
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
17.4600
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

Pm3Dy5 Pm PmTm2

计算时间

2023-06-19 05:18:34.084779

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: agm005650073).

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 agm005650073
data_agm005650073
_cell_length_a     5.05266
_cell_length_b     7.99519
_cell_length_c     10.74241
_cell_angle_alpha  72.73820
_cell_angle_beta   76.39815
_cell_angle_gamma  71.57994
_cell_volume       388.36364
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.33381 0.33286 0.99952 1.00000
  Pm3 Pm 0.41653 0.91648 0.25046 1.00000
  Pm4 Pm 0.58347 0.08352 0.74954 1.00000
  Pm5 Pm 0.66619 0.66714 0.00048 1.00000
  Dy1 Dy 0.83284 0.83364 0.50067 1.00000
  Dy2 Dy 0.25153 0.74912 0.74782 1.00000
  Dy3 Dy 0.74847 0.25088 0.25218 1.00000
  Dy4 Dy 0.16716 0.16636 0.49933 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.91650 0.41772 0.74928 1.00000
  Tm2 Tm 0.08350 0.58228 0.25072 1.00000
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