导航

HEAS Data Platform · 材料科学计算数据库

Sm2P2H5

Alexandria ALEX

Alex-ID: agm006435530 · 空间群: C2 (#5)

基础信息

化学式
Sm2P2H5
Alex-ID
agm006435530
元素数
3
位点数
18
空间群
C2 (#5)
晶系
monoclinic
体积
247.90
ų
晶胞参数 a
7.9596
Å
晶胞参数 b
7.9596
Å
晶胞参数 c
8.3856
Å
α 角
83.75
°
β 角
83.75
°
γ 角
28.01
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2P2H5
Sm
4.00 · 22.2%
P
4.00 · 22.2%
H
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1789
eV/atom
形成能
-0.5386
eV/atom
校正后总能量
-82.6256
eV
原始总能量
-82.6256
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1320
eV
费米能级态密度
3.4620
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1820_spg5

分解产物

Sm2PH3 PH4 SmP

计算时间

2024-02-28 03:38:12.388165

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: agm006435530).

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 agm006435530
data_agm006435530
_cell_length_a     7.95955
_cell_length_b     7.95955
_cell_length_c     8.38556
_cell_angle_alpha  83.75169
_cell_angle_beta   83.75169
_cell_angle_gamma  28.00732
_cell_volume       247.89815
_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 0.41690 0.29653 0.03581 1.00000
  Sm2 Sm 0.70347 0.58310 0.96419 1.00000
  Sm3 Sm 0.89115 0.77650 0.63806 1.00000
  Sm4 Sm 0.22350 0.10885 0.36194 1.00000
  P1 P 0.04615 0.95385 0.00000 1.00000
  P2 P 0.42055 0.57945 0.50000 1.00000
  P3 P 0.85611 0.75207 0.29170 1.00000
  P4 P 0.24793 0.14389 0.70830 1.00000
  H1 H 0.69282 0.34846 0.61641 1.00000
  H2 H 0.65154 0.30718 0.38359 1.00000
  H3 H 0.33967 0.66321 0.87819 1.00000
  H4 H 0.33679 0.66033 0.12181 1.00000
  H5 H 0.85179 0.73941 0.91986 1.00000
  H6 H 0.26059 0.14821 0.08014 1.00000
  H7 H 0.42253 0.30382 0.76746 1.00000
  H8 H 0.69618 0.57747 0.23254 1.00000
  H9 H 0.94471 0.83048 0.35909 1.00000
  H10 H 0.16952 0.05529 0.64091 1.00000
获取直接链接