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Sm4H12Se

Alexandria ALEX

Alex-ID: agm099582000 · 空间群: P1 (#1)

基础信息

化学式
Sm4H12Se
Alex-ID
agm099582000
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
191.04
ų
晶胞参数 a
3.7572
Å
晶胞参数 b
7.0776
Å
晶胞参数 c
7.4206
Å
α 角
84.11
°
β 角
102.92
°
γ 角
88.32
°

组成

元素组成(原子分数)
组成信息
化学式
Sm4H12Se
Sm
4.00 · 23.5%
H
12.00 · 70.6%
Se
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.1205
eV/atom
形成能
-0.6245
eV/atom
校正后总能量
-71.8785
eV
原始总能量
-71.8785
eV

电子结构

间接带隙
1.0839
eV
直接带隙
1.7855
eV
费米能级态密度
-0.0071
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_728_spg1

分解产物

Sm2H4Se SmH3 H2

计算时间

2025-04-22 05:18:49

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: agm099582000).

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 agm099582000
data_agm099582000
_cell_length_a     3.75715
_cell_length_b     7.07764
_cell_length_c     7.42063
_cell_angle_alpha  84.10912
_cell_angle_beta   102.92308
_cell_angle_gamma  88.31717
_cell_volume       191.03507
_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 0.51340 0.17420 0.06358 1.00000
  Sm2 Sm 0.19215 0.87591 0.44923 1.00000
  Sm3 Sm 0.95308 0.71070 0.94406 1.00000
  Sm4 Sm 0.17526 0.39162 0.45394 1.00000
  H1 H 0.34072 0.71278 0.73467 1.00000
  H2 H 0.62448 0.95264 0.30619 1.00000
  H3 H 0.47012 0.87385 0.99106 1.00000
  H4 H 0.48835 0.52583 0.00464 1.00000
  H5 H 0.01192 0.36389 0.07111 1.00000
  H6 H 0.61538 0.35046 0.30823 1.00000
  H7 H 0.03375 0.96839 0.11287 1.00000
  H8 H 0.71754 0.62154 0.50602 1.00000
  H9 H 0.11129 0.37322 0.76564 1.00000
  H10 H 0.11044 0.15448 0.30643 1.00000
  H11 H 0.26442 0.44741 0.79155 1.00000
  H12 H 0.10354 0.65206 0.25741 1.00000
  Se1 Se 0.77418 0.10104 0.68340 1.00000
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