导航

HEAS Data Platform · 材料科学计算数据库

SmV(H3Pt)2

Alexandria ALEX

Alex-ID: agm007670685 · 空间群: P-1 (#2)

基础信息

化学式
SmV(H3Pt)2
Alex-ID
agm007670685
元素数
4
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
108.38
ų
晶胞参数 a
4.5861
Å
晶胞参数 b
4.4124
Å
晶胞参数 c
5.5261
Å
α 角
86.20
°
β 角
87.04
°
γ 角
103.18
°

组成

元素组成(原子分数)
组成信息
化学式
SmV(H3Pt)2
Sm
1.00 · 10.0%
V
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
0.1801
eV/atom
形成能
-0.2971
eV/atom
校正后总能量
-48.4274
eV
原始总能量
-48.4274
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0298
eV
费米能级态密度
3.0395
总磁矩
1.9952
μB

其他信息

原型 ID

ABC2D6_236_spg2

分解产物

SmH5Pt VH2 Sm(HPt)3

计算时间

2024-03-16 00:46:16.104711

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: agm007670685).

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 agm007670685
data_agm007670685
_cell_length_a     4.58610
_cell_length_b     4.41238
_cell_length_c     5.52614
_cell_angle_alpha  86.19710
_cell_angle_beta   87.03799
_cell_angle_gamma  103.17512
_cell_volume       108.38474
_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
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.71822 0.75529 0.24686 1.00000
  H2 H 0.24761 0.24160 0.22474 1.00000
  H3 H 0.15542 0.68891 0.86981 1.00000
  H4 H 0.28178 0.24471 0.75314 1.00000
  H5 H 0.75239 0.75840 0.77526 1.00000
  H6 H 0.84458 0.31109 0.13019 1.00000
  Pt1 Pt 0.49334 0.01523 0.24772 1.00000
  Pt2 Pt 0.50666 0.98477 0.75228 1.00000
获取直接链接