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Pm3Dy8Th3

Alexandria ALEX

Alex-ID: agm005694779 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Pm3Dy8Th3
Alex-ID
agm005694779
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
457.67
ų
晶胞参数 a
5.6660
Å
晶胞参数 b
9.6688
Å
晶胞参数 c
9.6688
Å
α 角
102.31
°
β 角
72.97
°
γ 角
72.97
°

组成

元素组成（原子分数）
组成信息
化学式
Pm3Dy8Th3
Pm
3.00 · 21.4%
Dy
8.00 · 57.1%
Th
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1699
eV/atom
形成能
0.1602
eV/atom
校正后总能量
-71.1062
eV
原始总能量
-71.1062
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
20.4588
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

Pm3Dy5 DyTh

计算时间

2023-06-29 10:59:11.125256

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: agm005694779).

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 agm005694779
data_agm005694779
_cell_length_a     5.66597
_cell_length_b     9.66879
_cell_length_c     9.66879
_cell_angle_alpha  102.30806
_cell_angle_beta   72.97473
_cell_angle_gamma  72.97473
_cell_volume       457.66742
_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 0.80858 0.19104 0.19104 1.00000
  Pm3 Pm 0.19142 0.80896 0.80896 1.00000
  Dy1 Dy 0.65802 0.11753 0.56639 1.00000
  Dy2 Dy 0.34198 0.88247 0.43361 1.00000
  Dy3 Dy 0.65802 0.56639 0.11753 1.00000
  Dy4 Dy 0.34198 0.43361 0.88247 1.00000
  Dy5 Dy 0.83994 0.76385 0.55653 1.00000
  Dy6 Dy 0.16006 0.23615 0.44347 1.00000
  Dy7 Dy 0.83994 0.55653 0.76385 1.00000
  Dy8 Dy 0.16006 0.44347 0.23615 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 1.00000 0.81439 0.18561 1.00000
  Th3 Th 0.00000 0.18561 0.81439 1.00000
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