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Sm2(PH3)3

Alexandria ALEX

Alex-ID: agm006201593 · 空间群: Cm (#8)

基础信息

化学式
Sm2(PH3)3
Alex-ID
agm006201593
元素数
3
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
195.85
ų
晶胞参数 a
4.2950
Å
晶胞参数 b
5.7328
Å
晶胞参数 c
9.0973
Å
α 角
64.76
°
β 角
103.40
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2(PH3)3
Sm
2.00 · 14.3%
P
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.1354
eV/atom
形成能
-0.3701
eV/atom
校正后总能量
-60.0161
eV
原始总能量
-60.0161
eV

电子结构

间接带隙
1.2888
eV
直接带隙
1.3110
eV
费米能级态密度
-0.0009
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_1553_spg8

分解产物

Sm2PH3 PH4 SmP

计算时间

2024-02-22 02:33:36

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: agm006201593).

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 agm006201593
data_agm006201593
_cell_length_a     4.29504
_cell_length_b     5.73282
_cell_length_c     9.09732
_cell_angle_alpha  64.75695
_cell_angle_beta   103.40085
_cell_angle_gamma  90.01115
_cell_volume       195.85085
_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 0.49599 0.27369 0.56642 1.00000
  Sm2 Sm 0.92586 0.80597 0.42397 1.00000
  P1 P 0.54194 0.72310 0.65975 1.00000
  P2 P 0.68797 0.10305 0.94612 1.00000
  P3 P 0.88038 0.35169 0.33123 1.00000
  H1 H 0.47321 0.20259 0.00847 1.00000
  H2 H 0.62914 0.66070 0.83474 1.00000
  H3 H 0.40006 0.71385 0.37150 1.00000
  H4 H 0.79462 0.40817 0.15718 1.00000
  H5 H 0.76036 0.84738 0.08553 1.00000
  H6 H 0.96316 0.20675 0.00510 1.00000
  H7 H 0.23611 0.63835 0.04393 1.00000
  H8 H 0.02077 0.36885 0.61707 1.00000
  H9 H 0.19045 0.69584 0.94899 1.00000
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