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ScTi(H3Pt)2

Alexandria ALEX

Alex-ID: agm007670003 · 空间群: P2/m (#10)

基础信息

化学式
ScTi(H3Pt)2
Alex-ID
agm007670003
元素数
4
位点数
10
空间群
P2/m (#10)
晶系
monoclinic
体积
89.33
ų
晶胞参数 a
3.3720
Å
晶胞参数 b
4.7464
Å
晶胞参数 c
5.5820
Å
α 角
89.19
°
β 角
90.00
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
ScTi(H3Pt)2
Sc
1.00 · 10.0%
Ti
1.00 · 10.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1304
eV/atom
形成能
-0.4067
eV/atom
校正后总能量
-49.9082
eV
原始总能量
-49.9082
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
2.5286
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1106_spg2

分解产物

ScH3 ScTiPt6 TiH2 H2

计算时间

2024-02-09 05:46:53

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: agm007670003).

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 agm007670003
data_agm007670003
_cell_length_a     3.37202
_cell_length_b     4.74635
_cell_length_c     5.58196
_cell_angle_alpha  89.19001
_cell_angle_beta   90.00441
_cell_angle_gamma  89.98109
_cell_volume       89.32926
_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
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.49998 0.59328 0.22582 1.00000
  H2 H 0.99989 0.13815 0.32305 1.00000
  H3 H 0.49998 0.96827 0.85172 1.00000
  H4 H 0.50002 0.40672 0.77418 1.00000
  H5 H 0.00011 0.86185 0.67695 1.00000
  H6 H 0.50002 0.03173 0.14828 1.00000
  Pt1 Pt 0.00001 0.51716 0.25172 1.00000
  Pt2 Pt 0.99999 0.48284 0.74828 1.00000
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