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SmMgP2Rh5

Alexandria ALEX

Alex-ID: agm005172875 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
SmMgP2Rh5
Alex-ID
agm005172875
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
161.89
ų
晶胞参数 a
4.1394
Å
晶胞参数 b
4.1394
Å
晶胞参数 c
9.4479
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SmMgP2Rh5
Sm
1.00 · 11.1%
Mg
1.00 · 11.1%
P
2.00 · 22.2%
Rh
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.2472
eV/atom
形成能
-0.5988
eV/atom
校正后总能量
-59.2847
eV
原始总能量
-59.2847
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0148
eV
费米能级态密度
3.3556
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_209_spg123

分解产物

Sm2P4Rh7 Mg5PRh6 Sm2PRh6 PRh2

计算时间

2023-01-16 06:07:29.639080

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: agm005172875).

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 agm005172875
data_agm005172875
_cell_length_a     4.13942
_cell_length_b     4.13942
_cell_length_c     9.44787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.88710
_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 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.26233 1.00000
  P2 P 0.50000 0.50000 0.73767 1.00000
  Rh1 Rh 0.00000 0.50000 0.16862 1.00000
  Rh2 Rh 0.50000 0.00000 0.16862 1.00000
  Rh3 Rh 0.00000 0.50000 0.83138 1.00000
  Rh4 Rh 0.50000 0.00000 0.83138 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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