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TmSn(H3Pt)2

Alexandria ALEX

Alex-ID: agm007902166 · 空间群: C2/c (#15)

基础信息

化学式
TmSn(H3Pt)2
Alex-ID
agm007902166
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
217.09
ų
晶胞参数 a
6.3050
Å
晶胞参数 b
6.3050
Å
晶胞参数 c
5.7828
Å
α 角
80.91
°
β 角
99.09
°
γ 角
77.43
°

组成

元素组成(原子分数)
组成信息
化学式
TmSn(H3Pt)2
Tm
2.00 · 10.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1461
eV/atom
形成能
-0.3094
eV/atom
校正后总能量
-86.3654
eV
原始总能量
-86.3653
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
3.4891
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

TmH3 Tm(H3Pt)4 H2 SnPt

计算时间

2025-05-27 05:07:52

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: agm007902166).

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 agm007902166
data_agm007902166
_cell_length_a     6.30496
_cell_length_b     6.30496
_cell_length_c     5.78278
_cell_angle_alpha  80.91253
_cell_angle_beta   99.08747
_cell_angle_gamma  77.42528
_cell_volume       217.09339
_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
  Tm1 Tm 0.13453 0.13441 0.74896 1.00000
  Tm2 Tm 0.86559 0.86547 0.24896 1.00000
  Sn1 Sn 0.59352 0.59345 0.74894 1.00000
  Sn2 Sn 0.40655 0.40648 0.24894 1.00000
  H1 H 0.56617 0.90871 0.91131 1.00000
  H2 H 0.90881 0.56605 0.58661 1.00000
  H3 H 0.43395 0.09119 0.08661 1.00000
  H4 H 0.09129 0.43383 0.41131 1.00000
  H5 H 0.84868 0.20025 0.98769 1.00000
  H6 H 0.20038 0.84857 0.51021 1.00000
  H7 H 0.15143 0.79962 0.01021 1.00000
  H8 H 0.79975 0.15132 0.48769 1.00000
  H9 H 0.45151 0.24569 0.67623 1.00000
  H10 H 0.24580 0.45137 0.82171 1.00000
  H11 H 0.54863 0.75420 0.32171 1.00000
  H12 H 0.75431 0.54849 0.17623 1.00000
  Pt1 Pt 0.96574 0.32686 0.20001 1.00000
  Pt2 Pt 0.32699 0.96564 0.29790 1.00000
  Pt3 Pt 0.03436 0.67301 0.79790 1.00000
  Pt4 Pt 0.67314 0.03426 0.70001 1.00000
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