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Pm2Y3Th4

Alexandria ALEX

Alex-ID: agm005663175 · 空间群: C2/m (#12)

基础信息

化学式
Pm2Y3Th4
Alex-ID
agm005663175
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
295.24
ų
晶胞参数 a
5.0672
Å
晶胞参数 b
8.0410
Å
晶胞参数 c
14.7968
Å
α 角
144.39
°
β 角
90.00
°
γ 角
108.37
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Y3Th4
Pm
2.00 · 22.2%
Y
3.00 · 33.3%
Th
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0502
eV/atom
形成能
0.0389
eV/atom
校正后总能量
-58.2299
eV
原始总能量
-58.2299
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
12.6249
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_899_spg2

分解产物

Pm5Y Y2Th3 Pm

计算时间

2023-06-29 06:42:18.388038

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: agm005663175).

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 agm005663175
data_agm005663175
_cell_length_a     5.06722
_cell_length_b     8.04103
_cell_length_c     14.79676
_cell_angle_alpha  144.38662
_cell_angle_beta   90.00000
_cell_angle_gamma  108.36596
_cell_volume       295.24393
_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 0.77026 0.54051 0.33119 1.00000
  Pm2 Pm 0.22974 0.45949 0.66881 1.00000
  Y1 Y 0.55496 0.10991 0.67077 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.44504 0.89009 0.32923 1.00000
  Th1 Th 0.66774 0.33549 0.99724 1.00000
  Th2 Th 0.33226 0.66451 0.00276 1.00000
  Th3 Th 0.89108 0.78217 0.66832 1.00000
  Th4 Th 0.10892 0.21783 0.33168 1.00000
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