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Pm(Y5Th2)2

Alexandria ALEX

Alex-ID: agm005998538 · 空间群: I4/m (#87)

基础信息

化学式
Pm(Y5Th2)2
Alex-ID
agm005998538
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
510.96
ų
晶胞参数 a
10.8159
Å
晶胞参数 b
8.7457
Å
晶胞参数 c
8.7457
Å
α 角
67.52
°
β 角
51.80
°
γ 角
51.80
°

组成

元素组成(原子分数)
组成信息
化学式
Pm(Y5Th2)2
Pm
1.00 · 6.7%
Y
10.00 · 66.7%
Th
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.3989
eV/atom
形成能
0.3867
eV/atom
校正后总能量
-93.2708
eV
原始总能量
-93.2708
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
25.0249
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C10_62_spg87

分解产物

Y2Th PmY2

计算时间

2023-08-08 20:27:47.679946

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: agm005998538).

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 agm005998538
data_agm005998538
_cell_length_a     10.81591
_cell_length_b     8.74570
_cell_length_c     8.74570
_cell_angle_alpha  67.51978
_cell_angle_beta   51.80380
_cell_angle_gamma  51.80380
_cell_volume       510.95675
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.54047 0.32817 0.90549 1.00000
  Y3 Y 0.13136 0.09451 0.32817 1.00000
  Y4 Y 0.55404 0.90549 0.67183 1.00000
  Y5 Y 0.77412 0.67183 0.09451 1.00000
  Y6 Y 0.45953 0.67183 0.09451 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.22588 0.32817 0.90549 1.00000
  Y9 Y 0.44596 0.09451 0.32817 1.00000
  Y10 Y 0.86864 0.90549 0.67183 1.00000
  Th1 Th 0.33862 0.72547 0.59730 1.00000
  Th2 Th 0.93592 0.40270 0.72547 1.00000
  Th3 Th 0.06408 0.59730 0.27453 1.00000
  Th4 Th 0.66138 0.27453 0.40270 1.00000
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