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PmYTh

Alexandria ALEX

Alex-ID: agm003599513 · 空间群: Cmcm (#63)

基础信息

化学式
PmYTh
Alex-ID
agm003599513
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
196.78
ų
晶胞参数 a
5.3946
Å
晶胞参数 b
3.5500
Å
晶胞参数 c
10.4261
Å
α 角
99.75
°
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
PmYTh
Pm
2.00 · 33.3%
Y
2.00 · 33.3%
Th
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0682
eV/atom
形成能
0.0584
eV/atom
校正后总能量
-36.9219
eV
原始总能量
-36.9219
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
10.3266
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_684_spg38

分解产物

Pm5Y Y2Th3 PmY2

计算时间

2022-03-10 07:02:58.011831

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: agm003599513).

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 agm003599513
data_agm003599513
_cell_length_a     5.39465
_cell_length_b     3.54995
_cell_length_c     10.42611
_cell_angle_alpha  99.74880
_cell_angle_beta   89.99927
_cell_angle_gamma  90.00015
_cell_volume       196.78459
_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 0.34683 0.03925 0.49586 1.00000
  Pm2 Pm 0.84686 0.95053 0.32772 1.00000
  Y1 Y 0.34684 0.37042 0.16667 1.00000
  Y2 Y 0.84688 0.61932 0.65688 1.00000
  Th1 Th 0.84694 0.78534 0.99432 1.00000
  Th2 Th 0.34686 0.20468 0.82920 1.00000
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