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PmY7Th3

Alexandria ALEX

Alex-ID: agm005962936 · 空间群: P-1 (#2)

基础信息

化学式
PmY7Th3
Alex-ID
agm005962936
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
366.27
ų
晶胞参数 a
6.7279
Å
晶胞参数 b
8.7301
Å
晶胞参数 c
6.4741
Å
α 角
82.84
°
β 角
83.34
°
γ 角
101.19
°

组成

元素组成(原子分数)
组成信息
化学式
PmY7Th3
Pm
1.00 · 9.1%
Y
7.00 · 63.6%
Th
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1667
eV/atom
形成能
0.1545
eV/atom
校正后总能量
-70.5592
eV
原始总能量
-70.5592
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
18.4156
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_251_spg2

分解产物

Y2Th Y2Th3 PmY2

计算时间

2023-08-12 23:58:50.902992

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: agm005962936).

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 agm005962936
data_agm005962936
_cell_length_a     6.72795
_cell_length_b     8.73007
_cell_length_c     6.47408
_cell_angle_alpha  82.84076
_cell_angle_beta   83.34489
_cell_angle_gamma  101.19049
_cell_volume       366.26694
_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
  Y1 Y 0.23232 0.20573 0.29137 1.00000
  Y2 Y 0.28456 0.85676 0.56824 1.00000
  Y3 Y 0.73263 0.42237 0.00737 1.00000
  Y4 Y 0.26737 0.57763 0.99263 1.00000
  Y5 Y 0.00000 0.50000 0.50000 1.00000
  Y6 Y 0.71544 0.14324 0.43176 1.00000
  Y7 Y 0.76768 0.79427 0.70863 1.00000
  Th1 Th 0.94649 0.83893 0.17594 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.05351 0.16107 0.82406 1.00000
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