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PmSmDyTm

Alexandria ALEX

Alex-ID: agm065516544 · 空间群: R3m (#160)

基础信息

化学式
PmSmDyTm
Alex-ID
agm065516544
元素数
4
位点数
4
空间群
R3m (#160)
晶系
trigonal
体积
129.79
ų
晶胞参数 a
11.7198
Å
晶胞参数 b
11.7198
Å
晶胞参数 c
11.7198
Å
α 角
17.69
°
β 角
17.69
°
γ 角
17.69
°

组成

元素组成(原子分数)
组成信息
化学式
PmSmDyTm
Pm
1.00 · 25.0%
Sm
1.00 · 25.0%
Dy
1.00 · 25.0%
Tm
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.0319
eV/atom
形成能
0.0074
eV/atom
校正后总能量
-18.5198
eV
原始总能量
-18.5198
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0149
eV
费米能级态密度
5.0650
总磁矩
0.0008
μB

其他信息

原型 ID

ABCD_122_spg160

分解产物

Pm2Dy7 Pm3Dy5 Pm2Sm3Tm DyTm5

计算时间

2025-04-15 02:24:44

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: agm065516544).

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 agm065516544
data_agm065516544
_cell_length_a     11.71982
_cell_length_b     11.71982
_cell_length_c     11.71982
_cell_angle_alpha  17.69313
_cell_angle_beta   17.69313
_cell_angle_gamma  17.69313
_cell_volume       129.79118
_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 0.61631 0.61631 0.61631 1.00000
  Sm1 Sm 0.03589 0.03589 0.03589 1.00000
  Dy1 Dy 0.86615 0.86615 0.86615 1.00000
  Tm1 Tm 0.45160 0.45160 0.45160 1.00000
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