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DyTm2Pd

Alexandria ALEX

Alex-ID: agm005692163 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
DyTm2Pd
Alex-ID
agm005692163
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
426.82
ų
晶胞参数 a
6.4205
Å
晶胞参数 b
6.9632
Å
晶胞参数 c
9.5470
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
DyTm2Pd
Dy
4.00 · 25.0%
Tm
8.00 · 50.0%
Pd
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0072
eV/atom
形成能
-0.4907
eV/atom
校正后总能量
-82.8097
eV
原始总能量
-82.8097
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0206
eV
费米能级态密度
19.0208
总磁矩
0.0007
μB

其他信息

原型 ID

ABC2_6950_spg62

分解产物

Tm2Pd Dy

计算时间

2023-07-13 06:51:18.578897

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: agm005692163).

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 agm005692163
data_agm005692163
_cell_length_a     6.42053
_cell_length_b     6.96315
_cell_length_c     9.54704
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.82099
_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
  Dy1 Dy 0.62819 0.51919 0.25000 1.00000
  Dy2 Dy 0.87181 0.01919 0.25000 1.00000
  Dy3 Dy 0.37181 0.48081 0.75000 1.00000
  Dy4 Dy 0.12819 0.98081 0.75000 1.00000
  Tm1 Tm 0.17696 0.68046 0.05889 1.00000
  Tm2 Tm 0.32304 0.18046 0.44111 1.00000
  Tm3 Tm 0.82304 0.31954 0.55889 1.00000
  Tm4 Tm 0.67696 0.81954 0.94111 1.00000
  Tm5 Tm 0.82304 0.31954 0.94111 1.00000
  Tm6 Tm 0.67696 0.81954 0.55889 1.00000
  Tm7 Tm 0.17696 0.68046 0.44111 1.00000
  Tm8 Tm 0.32304 0.18046 0.05889 1.00000
  Pd1 Pd 0.05871 0.39059 0.25000 1.00000
  Pd2 Pd 0.44129 0.89059 0.25000 1.00000
  Pd3 Pd 0.94129 0.60941 0.75000 1.00000
  Pd4 Pd 0.55871 0.10941 0.75000 1.00000
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