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Pm2Dy3In2

Alexandria ALEX

Alex-ID: agm003306136 · 空间群: R-3m (#166)

基础信息

化学式
Pm2Dy3In2
Alex-ID
agm003306136
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
208.01
ų
晶胞参数 a
5.4454
Å
晶胞参数 b
5.4392
Å
晶胞参数 c
8.7017
Å
α 角
108.25
°
β 角
90.00
°
γ 角
120.04
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Dy3In2
Pm
2.00 · 28.6%
Dy
3.00 · 42.9%
In
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0381
eV/atom
形成能
-0.2630
eV/atom
校正后总能量
-30.6926
eV
原始总能量
-30.6926
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
5.8734
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_30_spg166

分解产物

PmDy8 Dy2In Pm5DyIn2

计算时间

2022-02-03 16:18:46.101487

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: agm003306136).

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 agm003306136
data_agm003306136
_cell_length_a     5.44541
_cell_length_b     5.43924
_cell_length_c     8.70167
_cell_angle_alpha  108.24666
_cell_angle_beta   90.00000
_cell_angle_gamma  120.03756
_cell_volume       208.01451
_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 0.92266 0.84533 0.26808 1.00000
  Pm2 Pm 0.07734 0.15467 0.73192 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.65291 0.30581 0.45843 1.00000
  Dy3 Dy 0.34709 0.69419 0.54157 1.00000
  In1 In 0.78270 0.56540 0.84843 1.00000
  In2 In 0.21730 0.43460 0.15157 1.00000
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