导航

HEAS Data Platform · 材料科学计算数据库

Pm2Sn2H5

Alexandria ALEX

Alex-ID: agm007368693 · 空间群: P-1 (#2)

基础信息

化学式
Pm2Sn2H5
Alex-ID
agm007368693
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
132.90
ų
晶胞参数 a
4.0343
Å
晶胞参数 b
5.6030
Å
晶胞参数 c
6.3020
Å
α 角
111.08
°
β 角
90.16
°
γ 角
90.71
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Sn2H5
Pm
2.00 · 22.2%
Sn
2.00 · 22.2%
H
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1702
eV/atom
形成能
-0.4015
eV/atom
校正后总能量
-37.3192
eV
原始总能量
-37.3192
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
2.0016
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_745_spg2

分解产物

PmSn3 PmH3 Sn

计算时间

2025-05-27 00:14:44

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: agm007368693).

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 agm007368693
data_agm007368693
_cell_length_a     4.03426
_cell_length_b     5.60302
_cell_length_c     6.30201
_cell_angle_alpha  111.08088
_cell_angle_beta   90.16295
_cell_angle_gamma  90.71356
_cell_volume       132.90294
_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 0.76222 0.59604 0.78479 1.00000
  Pm2 Pm 0.23778 0.40396 0.21521 1.00000
  Sn1 Sn 0.24584 0.06133 0.67298 1.00000
  Sn2 Sn 0.75416 0.93867 0.32702 1.00000
  H1 H 0.74417 0.37706 0.01607 1.00000
  H2 H 0.25583 0.62294 0.98393 1.00000
  H3 H 0.25638 0.54537 0.59627 1.00000
  H4 H 0.74362 0.45463 0.40373 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
获取直接链接