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PmY5Th4

Alexandria ALEX

Alex-ID: agm006029367 · 空间群: C2/m (#12)

基础信息

化学式
PmY5Th4
Alex-ID
agm006029367
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
328.69
ų
晶胞参数 a
3.5011
Å
晶胞参数 b
11.6844
Å
晶胞参数 c
8.7182
Å
α 角
70.61
°
β 角
101.60
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
PmY5Th4
Pm
1.00 · 10.0%
Y
5.00 · 50.0%
Th
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1202
eV/atom
形成能
0.1074
eV/atom
校正后总能量
-65.6814
eV
原始总能量
-65.6814
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0097
eV
费米能级态密度
17.9969
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_289_spg12

分解产物

Y2Th Y2Th3 PmY2

计算时间

2023-10-19 17:34:35

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: agm006029367).

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 agm006029367
data_agm006029367
_cell_length_a     3.50108
_cell_length_b     11.68436
_cell_length_c     8.71823
_cell_angle_alpha  70.61103
_cell_angle_beta   101.60267
_cell_angle_gamma  90.01266
_cell_volume       328.68787
_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 0.00000 0.00000 1.00000
  Y1 Y 0.20895 0.38575 0.41853 1.00000
  Y2 Y 0.19449 0.91295 0.38888 1.00000
  Y3 Y 0.80551 0.08705 0.61112 1.00000
  Y4 Y 0.50000 0.50000 0.00000 1.00000
  Y5 Y 0.79105 0.61425 0.58147 1.00000
  Th1 Th 0.59656 0.20540 0.19391 1.00000
  Th2 Th 0.90900 0.29661 0.82087 1.00000
  Th3 Th 0.40344 0.79460 0.80609 1.00000
  Th4 Th 0.09100 0.70339 0.17913 1.00000
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