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PmY5Sn6

Alexandria ALEX

Alex-ID: agm003675673 · 空间群: C2/m (#12)

基础信息

化学式
PmY5Sn6
Alex-ID
agm003675673
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
339.44
ų
晶胞参数 a
9.1897
Å
晶胞参数 b
5.7776
Å
晶胞参数 c
7.6451
Å
α 角
67.80
°
β 角
80.67
°
γ 角
64.58
°

组成

元素组成(原子分数)
组成信息
化学式
PmY5Sn6
Pm
1.00 · 8.3%
Y
5.00 · 41.7%
Sn
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1140
eV/atom
形成能
-0.6556
eV/atom
校正后总能量
-68.9496
eV
原始总能量
-68.9496
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0131
eV
费米能级态密度
6.2685
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_69_spg12

分解产物

YSn PmSn

计算时间

2022-04-10 05:11:34.204290

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: agm003675673).

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 agm003675673
data_agm003675673
_cell_length_a     9.18974
_cell_length_b     5.77763
_cell_length_c     7.64506
_cell_angle_alpha  67.79840
_cell_angle_beta   80.66553
_cell_angle_gamma  64.58031
_cell_volume       339.43581
_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 0.50000 0.16361 0.67278 1.00000
  Y2 Y 0.00000 0.33098 0.33804 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 1.00000 0.66902 0.66196 1.00000
  Y5 Y 0.50000 0.83639 0.32722 1.00000
  Sn1 Sn 0.74607 0.08870 0.33678 1.00000
  Sn2 Sn 0.25393 0.57452 0.33678 1.00000
  Sn3 Sn 0.24731 0.26690 1.00000 1.00000
  Sn4 Sn 0.75269 0.73310 0.00000 1.00000
  Sn5 Sn 0.74607 0.42548 0.66322 1.00000
  Sn6 Sn 0.25393 0.91130 0.66322 1.00000
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